Summary

IMPPAT Phytochemical identifier: IMPHY013202

Phytochemical name: Epijuvabiol

Synonymous chemical names:
epijuvabiol

External chemical identifiers:
CID:14396628, ZINC:ZINC000014444447

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Chemical structure information

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

InChI:
InChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3/t12-,13-,15-/m0/s1

InChIKey:
KVQQCXYORPHUQU-YDHLFZDLSA-N

DeepSMILES:
COC=O)C=CC[C@@H]CC6))[C@H]C[C@H]CCC)C)))O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 1.612

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Chemical structure download