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comparison test-data/output3.tsv @ 0:0b86600b715e draft

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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
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-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