Summary

IMPPAT Phytochemical identifier: IMPHY013090

Phytochemical name: Apetalactone

Synonymous chemical names:
apetalactone

External chemical identifiers:
CID:12306723, ZINC:ZINC000008681820

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Chemical structure information

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

InChI:
InChI=1S/C30H50O3/c1-20-26(4)11-10-22-27(5,21(26)8-9-24(32)33-20)13-14-29(7)23-18-25(2,3)12-16-30(23,19-31)17-15-28(22,29)6/h20-23,31H,8-19H2,1-7H3/t20-,21-,22+,23+,26-,27+,28-,29+,30-/m1/s1

InChIKey:
BWYZTOBVTZACSG-QOAFEPIISA-N

DeepSMILES:
OC[C@]CCCC[C@H]6[C@][C@@]CC%10))C)[C@H]CC[C@][C@H][C@@]6CC%10))C))CCC=O)O[C@@H]7C)))))))C))))))C))))C)C

Functional groups:
CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Friedelane triterpenoids

NP-Likeness score: 2.66

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Chemical structure download