Summary

IMPPAT Phytochemical identifier: IMPHY014254

Phytochemical name: beta-Chenopodiol

Synonymous chemical names:
beta-chenopodiol

External chemical identifiers:
CID:12978160, ZINC:ZINC000238755025

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Chemical structure information

SMILES:
C=C1CCC[C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(O)(C)C)C

InChI:
InChI=1S/C15H26O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)13(16)12(10)15/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1

InChIKey:
FIUXTXZNWKOFPH-GUIRCDHDSA-N

DeepSMILES:
C=CCCC[C@][C@H]6[C@@H]O)[C@@H]CC6))CO)C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.102

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Chemical structure download