Mercurial > repos > recetox > biotransformer
comparison test-data/output3.tsv @ 0:0b86600b715e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit 9b8e9941cdf0689518021bc0aa4b7196b28d25d7
author | recetox |
---|---|
date | Tue, 06 Jun 2023 11:23:51 +0000 |
parents | |
children |
comparison
equal
deleted
inserted
replaced
-1:000000000000 | 0:0b86600b715e |
---|---|
1 SMILES query SMILES target InChI InChIKey SMILES Synonyms PUBCHEM_CID Molecular formula Major Isotope Mass ALogP Lipinski_Violations Insecticide_Likeness_Violations Post_Em_Herbicide_Likeness_Violations Metabolite ID cdk:Title Reaction Reaction ID Enzyme(s) Biosystem Precursor ID Precursor SMILES Precursor InChI Precursor InChIKey Precursor ALogP Precursor Major Isotope Mass | |
2 0 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(C)cc1OC1C(C(C(C(C(=O)O)O1)O)O)O | |
3 " InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21) ADQJSAVCKZSGMK-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1OC2OC(C(O)=O)C(C(C2O)O)O "NSC404789 | |
4 NSC-404789 | |
5 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid | |
6 3,5-trihydroxy-6-(2-isopropyl-5-methyl-phenoxy)tetrahydro-2H-pyran-2-carboxylic acid" 346530 C16H22O7 326.13655304400004 1.5474999999999992 0 1 1 BTM00001 BTM00001 Aromatic OH-glucuronidation BTMR0166 EC 2.4.1.17 HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 | |
7 1 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(C)cc1OS(=O)(=O)O | |
8 " InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13) NODSEPOUFZPJEQ-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1OS(O)(=O)=O "thymol sulfate | |
9 Thymol sulphate | |
10 Thymol sulfuric acid | |
11 Thymol sulphuric acid | |
12 SCHEMBL235717 | |
13 CHEBI:82911 | |
14 (5-methyl-2-propan-2-ylphenyl) hydrogen sulfate | |
15 5-methyl-2-(propan-2-yl)phenyl hydrogen sulfate | |
16 Q27156452" 12456386 C10H14O4S 230.061279928 2.5061999999999993 0 0 0 BTM00002 BTM00002 Sulfonation of phenolic compound BTMR1376 EC 2.8.2.1 HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 | |
17 2 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(C)cc1OC | |
18 " InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3 LSQXNMXDFRRDSJ-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1OC "Thymol methyl ether | |
19 2-Isopropyl-5-methylanisole | |
20 1076-56-8 | |
21 O-Methylthymol | |
22 Thymyl methyl ether | |
23 Methyl thymyl ether | |
24 3-Methoxy-p-cymene | |
25 4-Isopropyl-3-methoxytoluene | |
26 1-Isopropyl-2-methoxy-4-methylbenzene | |
27 Methyl thymol ether | |
28 Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)- | |
29 ANISOLE, 2-ISOPROPYL-5-METHYL- | |
30 2-methoxy-4-methyl-1-propan-2-ylbenzene | |
31 1-Methyl-3-methoxy-4-isopropylbenzene | |
32 Benzene,2-methoxy-4-methyl-1-(1-methylethyl)- | |
33 methylthymol | |
34 FEMA No. 3436 | |
35 Thymol methyl | |
36 thymol Me ether | |
37 2-Methoxy-4-methyl-1-(1-methylethyl)benzene | |
38 2-methoxy-4-methyl-1-(propan-2-yl)benzene | |
39 Fema3436 | |
40 VTE0C4390U | |
41 DTXSID5047617 | |
42 NSC-404221 | |
43 Methylthymol, o- | |
44 EINECS 214-063-9 | |
45 NSC 404221 | |
46 BRN 2042889 | |
47 UNII-VTE0C4390U | |
48 AI3-03431 | |
49 thymyl methyl oxide | |
50 Methyl THYMYL oxide | |
51 starbld0009587 | |
52 Thymol derivative, 21 | |
53 4-06-00-03335 (Beilstein Handbook Reference) | |
54 3-METHOXY-PARA-CYMENE | |
55 SCHEMBL196752 | |
56 2-Isopropyl-5-methyl-Anisole | |
57 CHEMBL2424841 | |
58 DTXCID3027617 | |
59 CHEBI:167336 | |
60 BDBM248170 | |
61 Tox21_302575 | |
62 MFCD01674973 | |
63 NSC404221 | |
64 2-ISO PROPYL-5-METHYLANISOLE | |
65 AKOS015914183 | |
66 Thymol methyl ether (= methyl thymol) | |
67 NCGC00256877-01 | |
68 LS-13985 | |
69 CAS-1076-56-8 | |
70 CS-0335474 | |
71 FT-0754651 | |
72 I0996 | |
73 1-Methyl-3-methoxy-4-isopropylbenzene, 98% | |
74 D91215 | |
75 Q27292012 | |
76 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE [FHFI] | |
77 1-Isopropyl-2-methoxy-4-methylbenzene, analytical standard" 14104 C11H16O 164.120115132 3.493999999999998 0 0 0 BTM00003 BTM00003 Methylation of phenolic compound BTMR1377 EC 2.1.1.25 HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 | |
78 3 CC(C)C1=CC=C(C)C=C1O "Cc1ccc(c(c1)O)C(C)(C)O | |
79 " InChI=1S/C10H14O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h4-6,11-12H,1-3H3 UWRRYLNXMGBJKK-UHFFFAOYSA-N CC(C)(C1=CC=C(C)C=C1O)O "SCHEMBL22652590 | |
80 2-(2-hydroxypropan-2-yl)-5-methylphenol | |
81 EN300-1838871 | |
82 4478-33-5" 11332674 C10H14O2 166.099379688 2.0267999999999997 0 0 0 BTM00004 BTM00004 Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077 "CYP1A2 | |
83 CYP2C8 | |
84 CYP2C9 | |
85 CYP2D6 | |
86 CYP3A4" HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 | |
87 4 CC(C)C1=CC=C(C)C=C1O "CC(C)c1cc(c(C)cc1O)O | |
88 " InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 OQIOHYHRGZNZCW-UHFFFAOYSA-N CC(C)C1=CC(=C(C)C=C1O)O "Thymohydroquinone | |
89 2217-60-9 | |
90 Hydrothymoquinone | |
91 Thymoquinol | |
92 p-Cymene-2,5-diol | |
93 1,4-Benzenediol, 2-methyl-5-(1-methylethyl)- | |
94 2-Methyl-5-isopropylhydroquinone | |
95 Hydroquinone, 5-isopropyl-2-methyl- | |
96 2-methyl-5-(propan-2-yl)benzene-1,4-diol | |
97 NSC 34803 | |
98 2-ISOPROPYL-5-METHYLBENZENE-1,4-DIOL | |
99 1C2ICM1R8V | |
100 2-methyl-5-(1-methylethyl)-1,4-benzenediol | |
101 NSC-34803 | |
102 BRN 2084452 | |
103 Thymohydrochinon | |
104 2-methyl-5-propan-2-ylbenzene-1,4-diol | |
105 2-hydroxythymol | |
106 2,5-DIHYDROXY-P-CYMENE | |
107 Thymohydroquinone (I) | |
108 UNII-1C2ICM1R8V | |
109 SCHEMBL69082 | |
110 CHEMBL4204349 | |
111 2-isopropyl-5-methylhydroquinone | |
112 DTXSID70176706 | |
113 WLN: QR DQ B1 EY1&1 | |
114 NSC34803 | |
115 1, 2-methyl-5-(1-methylethyl)- | |
116 AKOS006274324 | |
117 2-isopropyl-5-methyl-benzene-1,4-diol | |
118 CS-0259073 | |
119 FT-0700031 | |
120 4-HYDROXY-5-ISOPROPYL-2-METHYLPHENOL | |
121 EN300-722422 | |
122 Z1198148655 | |
123 2-Methyl-5-(1-Methylethyl)cyclohexa-2,5-Diene-1,4-Dione | |
124 9J9 | |
125 IMW" 95779 C10H14O2 166.099379688 2.9756 0 0 0 BTM00005 BTM00005 p-Hydroxylation of phenol BTMR1038 "CYP1A2 | |
126 CYP2A6 | |
127 CYP2B6 | |
128 CYP2C8 | |
129 CYP2C9 | |
130 CYP2C19 | |
131 CYP2D6 | |
132 CYP2E1 | |
133 CYP3A4" HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 | |
134 5 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(cc1O)CO | |
135 " InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3 UNNQYEJIPIBHFS-UHFFFAOYSA-N CC(C)C1=CC=C(CO)C=C1O "77311-68-3 | |
136 5-(Hydroxymethyl)-2-(propan-2-yl)phenol | |
137 5-hydroxymethyl-2-isopropylphenol | |
138 DTXSID70554040 | |
139 2-Isopropyl-5-(hydroxymethyl)phenol" 14002478 C10H14O2 166.099379688 2.1523000000000003 0 0 0 BTM00006 BTM00006 Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring BTMR1058 "CYP1A2 | |
140 CYP2A6 | |
141 CYP2B6 | |
142 CYP2C8 | |
143 CYP2C9 | |
144 CYP2C19 | |
145 CYP2D6 | |
146 CYP2E1 | |
147 CYP3A4" HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 | |
148 6 CC(C)C1=CC=C(C)C=C1O "Cc1ccc(C(C)CO)c(c1)O | |
149 " InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3 CLJPRXFHCRIUKW-UHFFFAOYSA-N C(C(C)C1=CC=C(C)C=C1O)O "9-Hydroxythymol | |
150 61955-76-8 | |
151 2-(1-hydroxypropan-2-yl)-5-methylphenol | |
152 p-cymene-3,8-diol | |
153 HY-N10925 | |
154 p-Mentha-1,3,5-triene-3,9-diol | |
155 CS-0637580" 14432748 C10H14O2 166.099379688 2.0848000000000004 0 0 0 BTM00007 BTM00007 Hydroxylation of terminal methyl BTMR1061 "CYP1A2 | |
156 CYP2A6 | |
157 CYP2B6 | |
158 CYP2C8 | |
159 CYP2C9 | |
160 CYP2C19 | |
161 CYP2D6 | |
162 CYP2E1 | |
163 CYP3A4" HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 | |
164 7 CC(C)C1=CC=C(C)C=C1O "C=C(C)c1ccc(C)cc1O | |
165 " InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3 IHWFPRKZRRGTTI-UHFFFAOYSA-N CC(=C)C1=CC=C(C)C=C1O "8,9-Dehydrothymol | |
166 2-isopropenyl-5-methylphenol | |
167 18612-99-2 | |
168 5-methyl-2-prop-1-en-2-ylphenol | |
169 Phenol, 5-methyl-2-(1-methylethenyl)- | |
170 m-Cresol, 6-isopropenyl- | |
171 SCHEMBL686122 | |
172 2-Isopropenyl-5-methyl-phenol | |
173 DTXSID60423892 | |
174 5-Methyl-2-(1-methylethenyl)phenol | |
175 5-Methyl-2-(prop-1-en-2-yl)phenol" 6429037 C10H12O 148.088815004 3.0469000000000004 0 0 0 BTM00008 BTM00008 Terminal desaturation BTMR1190 "CYP1A2 | |
176 CYP2A6 | |
177 CYP2C9 | |
178 CYP2D6 | |
179 CYP3A4" HUMAN NSC404789 CC(C)C1=CC=C(C)C=C1O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N 150.1044 |