Summary

IMPPAT Phytochemical identifier: IMPHY009224

Phytochemical name: Scopadulcic acid B

Synonymous chemical names:
scopadulcic acid b

External chemical identifiers:
CID:11729855, ChEMBL:CHEMBL12514, ZINC:ZINC000003795941, FDASRS:ZEO70C5PFT, SureChEMBL:SCHEMBL1231542

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Chemical structure information

SMILES:
O=C(c1ccccc1)O[C@@H]1C[C@H]2CC(=O)[C@@]3(C[C@@]2([C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)CC3)C

InChI:
InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1

InChIKey:
DQBAMWXMUCSBLO-VSQBJKSGSA-N

DeepSMILES:
O=Ccccccc6))))))O[C@@H]C[C@H]CC=O)[C@@]C[C@@]6[C@@][C@@H]%10[C@@]C)CCC6)))C=O)O))))C))CC5))))C

Functional groups:
CC(=O)O, 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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 2.439

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Chemical structure download