Summary

IMPPAT Phytochemical identifier: IMPHY005516

Phytochemical name: Rotundone

Synonymous chemical names:
(-)-rotundone, rotundone

External chemical identifiers:
CID:5321003, ZINC:ZINC000015264560, FDASRS:U33H52BQ0P, SureChEMBL:SCHEMBL180456

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2=O)C

InChI:
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1

InChIKey:
NUWMTBMCSQWPDG-SDDRHHMPSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5=O))))))C

Functional groups:
C=C(C)C, CC1=C(C)C(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2=C1CCCCC2

Scaffold Graph/Node level:
OC1CCC2CCCCCC12

Scaffold Graph level:
CC1CCC2CCCCCC12

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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: Guaiane sesquiterpenoids

NP-Likeness score: 1.925

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Chemical structure download