Summary

IMPPAT Phytochemical identifier: IMPHY010524

Phytochemical name: Napellonine

Synonymous chemical names:
napellonines

External chemical identifiers:
CID:120706, MolPort-046-852-760

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Chemical structure information

SMILES:
CCN1CC2(C)CCC(C34C1C(CC23)C12C4CC(=O)C(C1)C(=C)C2O)O

InChI:
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3

InChIKey:
CBOSLVQFGANWTL-UHFFFAOYSA-N

DeepSMILES:
CCNCCC)CCCCC8CCC95))CC5CC=O)CC6)C=C)C7O)))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1C(=O)CC2C12CCCC4CNC1C3CC42

Scaffold Graph/Node level:
CC1CC23CC1C(O)CC2C12CCCC4CNC1C3CC42

Scaffold Graph level:
CC1CC2C3(CC(C)C1C3)C1CC3C4CCCC32C1CC4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.609

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Chemical structure download