Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018258

Phytochemical name: Perhydrocyclopropa[e]azulene-4,5,6-triol, 1,1,4,6-tetramethyl

Synonymous chemical names:
Perhydrocyclopropa[e]azulene-4,5,6-triol, 1,1,4,6-tetramethyl

External chemical identifiers:
CID:CID_536447

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Chemical structure information

SMILES:
OC1C2C(CC1(C)O)C1C(C1(C)C)CCC2(C)O

InChI:
InChI=1S/C15H26O3/c1-13(2)9-5-6-14(3,17)11-8(10(9)13)7-15(4,18)12(11)16/h8-12,16-18H,5-7H2,1-4H3

InChIKey:
YRKJOBRVOKVJAK-UHFFFAOYSA-N

DeepSMILES:
OCCCCC5C)O)))CCC3C)C))CCC7C)O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCCC2C2CC2C1

Scaffold Graph/Node level:
C1CC2CCCC2C2CC2C1

Scaffold Graph level:
C1CC2CCCC2C2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids

NP-Likeness score: 2.612

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Chemical structure download