Summary

IMPPAT Phytochemical identifier: IMPHY004005

Phytochemical name: [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate

Synonymous chemical names:
scopadiol

External chemical identifiers:
CID:101674033, ZINC:ZINC000040847778

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Chemical structure information

SMILES:
OC/C=C(/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23-,24+,26+,27-/m1/s1

InChIKey:
WGSYIFPPMZUQAN-BRNZMSAPSA-N

DeepSMILES:
OC/C=C/CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)CO))))))))OC=O)cccccc6))))))))))))))C

Functional groups:
C/C=C(/C)C, C=C(C)C, CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1

Scaffold Graph/Node level:
CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1

Scaffold Graph level:
CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.586

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Chemical structure download