Summary

IMPPAT Phytochemical identifier: IMPHY007540

Phytochemical name: Akichenol

Synonymous chemical names:
akichenol

External chemical identifiers:
CID:101821176, ZINC:ZINC000238743046

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Chemical structure information

SMILES:
CC1=CC[C@@]2([C@@H]([C@H](C1)O)[C@](C[C@H]2O)(O)C(C)C)C

InChI:
InChI=1S/C15H26O3/c1-9(2)15(18)8-12(17)14(4)6-5-10(3)7-11(16)13(14)15/h5,9,11-13,16-18H,6-8H2,1-4H3/t11-,12+,13+,14-,15+/m0/s1

InChIKey:
OCCLLDUHOVGUFR-VYDRJRHOSA-N

DeepSMILES:
CC=CC[C@@][C@@H][C@H]C7)O))[C@]C[C@H]5O)))O)CC)C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Daucane sesquiterpenoids

NP-Likeness score: 2.878

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Chemical structure download