Summary

IMPPAT Phytochemical identifier: IMPHY001141

Phytochemical name: Neriifolione

Synonymous chemical names:
neriifolione

External chemical identifiers:
CID:102316539

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Chemical structure information

SMILES:
CC(C(CCC(=C)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)O)C

InChI:
InChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19,21-24,31H,3,8-18H2,1-2,4-7H3/t21-,22?,23+,24+,27-,28+,29-,30+/m1/s1

InChIKey:
ZRDDQHIGRYPZAI-QWDDHMMQSA-N

DeepSMILES:
CCCCCC=C)[C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C))))))))O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1

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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: Cycloartane triterpenoids

NP-Likeness score: 2.987

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Chemical structure download