Summary

IMPPAT Phytochemical identifier: IMPHY002221

Phytochemical name: Putrone

Synonymous chemical names:
putrone

External chemical identifiers:
CID:14466943, ZINC:ZINC000238761052

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Chemical structure information

SMILES:
O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C

InChI:
InChI=1S/C29H46O/c1-19-23(30)9-8-21-20-10-13-29(7)24-18-25(2,3)14-15-26(24,4)16-17-28(29,6)22(20)11-12-27(19,21)5/h10,19,21-22,24H,8-9,11-18H2,1-7H3/t19-,21-,22-,24+,26+,27+,28+,29-/m0/s1

InChIKey:
CZZYEKKWCKOISE-XIRWSGFSSA-N

DeepSMILES:
O=CCC[C@@H][C@][C@H]6C))C)CC[C@H]C6=CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: Friedelane triterpenoids, Multiflorane triterpenoids

NP-Likeness score: 3.066

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Chemical structure download