Summary

IMPPAT Phytochemical identifier: IMPHY000254

Phytochemical name: Chrysetunone

Synonymous chemical names:
chrysetunone

External chemical identifiers:
CID:102180783

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Chemical structure information

SMILES:
CC(=C)C(CC[C@](C1CC=C(C(=O)C1)C)(O)C)O

InChI:
InChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)14(17)9-12/h5,12-13,16,18H,1,6-9H2,2-4H3/t12?,13?,15-/m1/s1

InChIKey:
IRZBRZQOVLODDW-SSDMNJCBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: 2.94

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Chemical structure download