Summary

IMPPAT Phytochemical identifier: IMPHY008601

Phytochemical name: Nellionol

Synonymous chemical names:
nellionol

External chemical identifiers:
CID:102067227

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Chemical structure information

SMILES:
OC[C@@H](c1cc2C(=O)[C@H](O)[C@@H]3[C@](c2c(c1O)O)(C)CCCC3(C)C)C

InChI:
InChI=1S/C20H28O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,17-18,21-22,24-25H,5-7,9H2,1-4H3/t10-,17-,18-,20+/m0/s1

InChIKey:
UEKAWZIDGBZQOP-IEHOFBCGSA-N

DeepSMILES:
OC[C@@H]cccC=O)[C@H]O)[C@@H][C@]c6cc%10O))O)))C)CCCC6C)C))))))))))))C

Functional groups:
CO, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: Norpimarane and Norisopimarane diterpenoids

NP-Likeness score: 2.684

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Chemical structure download