Summary

IMPPAT Phytochemical identifier: IMPHY010210

Phytochemical name: Hydroxymethyl 5-(benzoyloxy)-9,11b-dimethyl-8-oxotetradecahydro-9,11a-methanocyclohepta[a]naphthalene-4-carboxylate

Synonymous chemical names:
scopadulcic acid a

External chemical identifiers:
CID:189240

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Chemical structure information

SMILES:
OCOC(=O)C1CCCC2(C1C(CC1C32CCC(C3)(C(=O)C1)C)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C27H34O6/c1-25-11-12-27(15-25)18(14-21(25)29)13-20(33-23(30)17-7-4-3-5-8-17)22-19(24(31)32-16-28)9-6-10-26(22,27)2/h3-5,7-8,18-20,22,28H,6,9-16H2,1-2H3

InChIKey:
WSLHFAUPSLDMLT-UHFFFAOYSA-N

DeepSMILES:
OCOC=O)CCCCCC6CCCC6CCCC5)C=O)C7))C)))))))OC=O)cccccc6))))))))))C

Functional groups:
CC(=O)OCO, CC(C)=O, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1

Scaffold Graph/Node level:
OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3

Scaffold Graph level:
CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norkaurane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 1.988

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Chemical structure download