Summary

IMPPAT Phytochemical identifier: IMPHY010973

Phytochemical name: 6-Benzoyl-12-methyl-13-oxo-9(12)-9(12)-dihomo-18-podocarpanol

Synonymous chemical names:
scopadulciol

External chemical identifiers:
CID:131975

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Chemical structure information

SMILES:
OC[C@]1(C)CCC[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1[C@@]32CC[C@](C3)(C(=O)C1)C)C

InChI:
InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24-,25+,26-,27-/m1/s1

InChIKey:
CFPMRJFTBKYCRR-WBQBDWMHSA-N

DeepSMILES:
OC[C@]C)CCC[C@@][C@@H]6[C@@H]OC=O)cccccc6))))))))C[C@H][C@]6CC[C@]C5)C=O)C7))C)))))))))C

Functional groups:
CC(C)=O, CO, 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: 2.517

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Chemical structure download