Summary

IMPPAT Phytochemical identifier: IMPHY014109

Phytochemical name: Isocucurbitacin D, 3-epi-

Synonymous chemical names:
isocucurbitacin d

External chemical identifiers:
CID:6297036

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Chemical structure information

SMILES:
O=C1CC2C(=CCC3C2(C)C(=O)CC2(C3(C)CC(C2C(C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1O)(C)C

InChI:
InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17,19-20,23-24,32,35-37H,10,13-15H2,1-8H3/b12-11+

InChIKey:
ALPSEMFPAVSKJO-VAWYXSNFSA-N

DeepSMILES:
O=CCCC=CCCC6C)C=O)CCC6C)CCC5CC=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6O))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2=CCC3C4CCCC4CC(=O)C3C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3C4CCCC4CC(O)C3C2C1

Scaffold Graph level:
CC1CCC2CCC3C4CCCC4CC(C)C3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.117

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Chemical structure download