Summary

IMPPAT Phytochemical identifier: IMPHY014302

Phytochemical name: 23,24-dihydroisocucurbitacin B

Synonymous chemical names:
23,24-dihydroisocucurbitacin b

External chemical identifiers:
CID:14354066

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Chemical structure information

SMILES:
CC(=O)OC(CCC(=O)C(C1C(O)CC2(C1(C)CC(=O)C1(C2CC=C2C1CC(=O)C(C2(C)C)O)C)C)(O)C)(C)C

InChI:
InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19,21-22,25-26,35,38-39H,11-16H2,1-9H3

InChIKey:
BCSNGCDMERUCFL-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC=O)CCCO)CCC5C)CC=O)CC6CC=CC6CC=O)CC6C)C))O)))))))))C)))))C)))))O)C)))))C)C

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

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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: 2.892

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Chemical structure download