Summary

IMPPAT Phytochemical identifier: IMPHY011267

Phytochemical name: 17beta(H),21beta(H)-HOP-22(29)-EN-3-ONE

Synonymous chemical names:
hopenone b

External chemical identifiers:
CID:15560618, ZINC:ZINC000002570124

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Chemical structure information

SMILES:
CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C

InChI:
InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-24H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,27+,28+,29-,30-/m1/s1

InChIKey:
VEVKLOLYYQLRRV-WQPOQZFBSA-N

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

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

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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: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids, Lupane triterpenoids

NP-Likeness score: 2.581

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Chemical structure download