Summary

IMPPAT Phytochemical identifier: IMPHY007976

Phytochemical name: Hexandrin

Synonymous chemical names:
3-oxo-1β-,28-dihydroxy-lup-20(29)-en(hexandrin), hexandrin

External chemical identifiers:
CID:101316956

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Chemical structure information

SMILES:
OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)[C@H](O)CC(=O)C3(C)C)C(=C)C

InChI:
InChI=1S/C30H48O3/c1-18(2)19-10-13-30(17-31)15-14-27(5)20(25(19)30)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h19-22,24-25,31,33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,24+,25+,27+,28+,29-,30+/m0/s1

InChIKey:
HZLHJRUFFHRCQB-GBMGNGSDSA-N

DeepSMILES:
OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)[C@H]O)CC=O)C6C)C)))))))))))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 3.272

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Chemical structure download