Summary

IMPPAT Phytochemical identifier: IMPHY005988

Phytochemical name: 22-Deoxoisocucurbitacin D

Synonymous chemical names:
22-deoxoisocucurbitacin d

External chemical identifiers:
CID:5474792, ChEBI:168010

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Chemical structure information

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

InChI:
InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+

InChIKey:
LTAMPOZNZZLEID-FMIVXFBMSA-N

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

Functional groups:
C/C=C/C, 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: 3.187

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Chemical structure download