Summary

IMPPAT Phytochemical identifier: IMPHY005957

Phytochemical name: Nimolinone

Synonymous chemical names:
nimolinone

External chemical identifiers:
CID:56841069

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Chemical structure information

SMILES:
C=C[C@@H]1OC(=O)[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C

InChI:
InChI=1S/C28H38O3/c1-7-17-16-18(24(30)31-17)19-10-14-28(6)21-8-9-22-25(2,3)23(29)12-13-26(22,4)20(21)11-15-27(19,28)5/h7-8,11,17-19,22H,1,9-10,12-16H2,2-6H3/t17-,18-,19-,22-,26+,27-,28+/m0/s1

InChIKey:
KRAQKZUFCRVPBI-ILLKSBLKSA-N

DeepSMILES:
C=C[C@@H]OC=O)[C@@H]C5)[C@@H]CC[C@][C@@]5C)CC=CC6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CCC4C(CCC4C4CCOC4=O)C3=CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4O)CCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4C)CCC23)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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.335

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Chemical structure download