Summary

IMPPAT Phytochemical identifier: IMPHY000436

Phytochemical name: Jaeschkeanadiol

Synonymous chemical names:
jaeschkeanadiol

External chemical identifiers:
CID:10125228, ChEMBL:CHEMBL516572, ZINC:ZINC000005416353, SureChEMBL:SCHEMBL14191665, MolPort-001-742-555

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Chemical structure information

SMILES:
CC1=CC[C@@]2([C@@H]([C@H](C1)O)[C@](CC2)(O)C(C)C)C

InChI:
InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1

InChIKey:
SUAPQGLGNKUSLY-LJISPDSOSA-N

DeepSMILES:
CC=CC[C@@][C@@H][C@H]C7)O))[C@]CC5))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: 3.424

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Chemical structure download