Summary

IMPPAT Phytochemical identifier: IMPHY011164

Phytochemical name: Solidagenone

Synonymous chemical names:
solidagenone

External chemical identifiers:
CID:189066, ChEMBL:CHEMBL3138675

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Chemical structure information

SMILES:
O=C1C=C(C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1

InChI:
InChI=1S/C20H28O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-13,17,22H,5-6,8-10H2,1-4H3/t17-,19-,20+/m0/s1

InChIKey:
XDYGCIOWNPNVIH-YSIASYRMSA-N

DeepSMILES:
O=CC=CC)[C@][C@@][C@@H]6CC)C)CCC6)))))C))O)CCccocc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(CCc2ccoc2)C2CCCCC12

Scaffold Graph/Node level:
OC1CCC(CCC2CCOC2)C2CCCCC12

Scaffold Graph level:
CC1CCC(CCC2CCCC2)C2CCCCC12

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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: Secolabdane diterpenoids

NP-Likeness score: 2.519

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Chemical structure download