Summary

IMPPAT Phytochemical identifier: IMPHY006586

Phytochemical name: Hexanorcucurbitacin I

Synonymous chemical names:
hexanorcucurbitacin i

External chemical identifiers:
CID:70681229, ChEMBL:CHEMBL2017892, ZINC:ZINC000084587071

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Chemical structure information

SMILES:
O[C@@H]1C[C@@]2([C@]([C@H]1C(=O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C

InChI:
InChI=1S/C24H32O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,9,14,16-17,19,26-27H,8,10-11H2,1-6H3/t14-,16-,17+,19+,22+,23-,24+/m1/s1

InChIKey:
YDJNVIWFYBBVAK-XDISOHHISA-N

DeepSMILES:
O[C@@H]C[C@@][C@][C@H]5C=O)C)))C)CC=O)[C@@][C@H]6CC=C[C@H]6C=CC=O)C6C)C)))O))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1

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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: Oxosteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.165

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Chemical structure download