Summary

IMPPAT Phytochemical identifier: IMPHY003387

Phytochemical name: Nootkatol

Synonymous chemical names:
nootkatol

External chemical identifiers:
CID:182645, ChEMBL:CHEMBL2398793, ChEBI:81378, ZINC:ZINC000006031334, SureChEMBL:SCHEMBL17513149

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Chemical structure information

SMILES:
O[C@H]1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C

InChI:
InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1

InChIKey:
GFNWRKNVTHDNPV-UXOAXIEHSA-N

DeepSMILES:
O[C@H]C[C@@H]C)[C@]C=C6)CC[C@H]C6)C=C)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eremophilane sesquiterpenoids

NP-Likeness score: 3.111

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Chemical structure download