Mercurial > repos > recetox > biotransformer
diff test-data/output3.tsv @ 0:0b86600b715e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit 9b8e9941cdf0689518021bc0aa4b7196b28d25d7
author | recetox |
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date | Tue, 06 Jun 2023 11:23:51 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output3.tsv Tue Jun 06 11:23:51 2023 +0000 @@ -0,0 +1,179 @@ + 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 +0 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(C)cc1OC1C(C(C(C(C(=O)O)O1)O)O)O +" 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 +NSC-404789 +(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid +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 +1 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(C)cc1OS(=O)(=O)O +" 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 +Thymol sulphate +Thymol sulfuric acid +Thymol sulphuric acid +SCHEMBL235717 +CHEBI:82911 +(5-methyl-2-propan-2-ylphenyl) hydrogen sulfate +5-methyl-2-(propan-2-yl)phenyl hydrogen sulfate +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 +2 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(C)cc1OC +" 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 +2-Isopropyl-5-methylanisole +1076-56-8 +O-Methylthymol +Thymyl methyl ether +Methyl thymyl ether +3-Methoxy-p-cymene +4-Isopropyl-3-methoxytoluene +1-Isopropyl-2-methoxy-4-methylbenzene +Methyl thymol ether +Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)- +ANISOLE, 2-ISOPROPYL-5-METHYL- +2-methoxy-4-methyl-1-propan-2-ylbenzene +1-Methyl-3-methoxy-4-isopropylbenzene +Benzene,2-methoxy-4-methyl-1-(1-methylethyl)- +methylthymol +FEMA No. 3436 +Thymol methyl +thymol Me ether +2-Methoxy-4-methyl-1-(1-methylethyl)benzene +2-methoxy-4-methyl-1-(propan-2-yl)benzene +Fema3436 +VTE0C4390U +DTXSID5047617 +NSC-404221 +Methylthymol, o- +EINECS 214-063-9 +NSC 404221 +BRN 2042889 +UNII-VTE0C4390U +AI3-03431 +thymyl methyl oxide +Methyl THYMYL oxide +starbld0009587 +Thymol derivative, 21 +4-06-00-03335 (Beilstein Handbook Reference) +3-METHOXY-PARA-CYMENE +SCHEMBL196752 +2-Isopropyl-5-methyl-Anisole +CHEMBL2424841 +DTXCID3027617 +CHEBI:167336 +BDBM248170 +Tox21_302575 +MFCD01674973 +NSC404221 +2-ISO PROPYL-5-METHYLANISOLE +AKOS015914183 +Thymol methyl ether (= methyl thymol) +NCGC00256877-01 +LS-13985 +CAS-1076-56-8 +CS-0335474 +FT-0754651 +I0996 +1-Methyl-3-methoxy-4-isopropylbenzene, 98% +D91215 +Q27292012 +1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE [FHFI] +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 +3 CC(C)C1=CC=C(C)C=C1O "Cc1ccc(c(c1)O)C(C)(C)O +" 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 +2-(2-hydroxypropan-2-yl)-5-methylphenol +EN300-1838871 +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 +CYP2C8 +CYP2C9 +CYP2D6 +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 +4 CC(C)C1=CC=C(C)C=C1O "CC(C)c1cc(c(C)cc1O)O +" 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 +2217-60-9 +Hydrothymoquinone +Thymoquinol +p-Cymene-2,5-diol +1,4-Benzenediol, 2-methyl-5-(1-methylethyl)- +2-Methyl-5-isopropylhydroquinone +Hydroquinone, 5-isopropyl-2-methyl- +2-methyl-5-(propan-2-yl)benzene-1,4-diol +NSC 34803 +2-ISOPROPYL-5-METHYLBENZENE-1,4-DIOL +1C2ICM1R8V +2-methyl-5-(1-methylethyl)-1,4-benzenediol +NSC-34803 +BRN 2084452 +Thymohydrochinon +2-methyl-5-propan-2-ylbenzene-1,4-diol +2-hydroxythymol +2,5-DIHYDROXY-P-CYMENE +Thymohydroquinone (I) +UNII-1C2ICM1R8V +SCHEMBL69082 +CHEMBL4204349 +2-isopropyl-5-methylhydroquinone +DTXSID70176706 +WLN: QR DQ B1 EY1&1 +NSC34803 +1, 2-methyl-5-(1-methylethyl)- +AKOS006274324 +2-isopropyl-5-methyl-benzene-1,4-diol +CS-0259073 +FT-0700031 +4-HYDROXY-5-ISOPROPYL-2-METHYLPHENOL +EN300-722422 +Z1198148655 +2-Methyl-5-(1-Methylethyl)cyclohexa-2,5-Diene-1,4-Dione +9J9 +IMW" 95779 C10H14O2 166.099379688 2.9756 0 0 0 BTM00005 BTM00005 p-Hydroxylation of phenol BTMR1038 "CYP1A2 +CYP2A6 +CYP2B6 +CYP2C8 +CYP2C9 +CYP2C19 +CYP2D6 +CYP2E1 +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 +5 CC(C)C1=CC=C(C)C=C1O "CC(C)c1ccc(cc1O)CO +" 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 +5-(Hydroxymethyl)-2-(propan-2-yl)phenol +5-hydroxymethyl-2-isopropylphenol +DTXSID70554040 +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 +CYP2A6 +CYP2B6 +CYP2C8 +CYP2C9 +CYP2C19 +CYP2D6 +CYP2E1 +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 +6 CC(C)C1=CC=C(C)C=C1O "Cc1ccc(C(C)CO)c(c1)O +" 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 +61955-76-8 +2-(1-hydroxypropan-2-yl)-5-methylphenol +p-cymene-3,8-diol +HY-N10925 +p-Mentha-1,3,5-triene-3,9-diol +CS-0637580" 14432748 C10H14O2 166.099379688 2.0848000000000004 0 0 0 BTM00007 BTM00007 Hydroxylation of terminal methyl BTMR1061 "CYP1A2 +CYP2A6 +CYP2B6 +CYP2C8 +CYP2C9 +CYP2C19 +CYP2D6 +CYP2E1 +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 +7 CC(C)C1=CC=C(C)C=C1O "C=C(C)c1ccc(C)cc1O +" 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 +2-isopropenyl-5-methylphenol +18612-99-2 +5-methyl-2-prop-1-en-2-ylphenol +Phenol, 5-methyl-2-(1-methylethenyl)- +m-Cresol, 6-isopropenyl- +SCHEMBL686122 +2-Isopropenyl-5-methyl-phenol +DTXSID60423892 +5-Methyl-2-(1-methylethenyl)phenol +5-Methyl-2-(prop-1-en-2-yl)phenol" 6429037 C10H12O 148.088815004 3.0469000000000004 0 0 0 BTM00008 BTM00008 Terminal desaturation BTMR1190 "CYP1A2 +CYP2A6 +CYP2C9 +CYP2D6 +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