Summary

IMPPAT Phytochemical identifier: IMPHY000809

Phytochemical name: Chrysanthetriol

Synonymous chemical names:
chrysanthetriol

External chemical identifiers:
CID:46173955, ChEBI:81216, ZINC:ZINC000015255085

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Chemical structure information

SMILES:
O[C@H]1C[C@@H](CCC(=C)[C@H](CCC1=C)O)C(O)(C)C

InChI:
InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1

InChIKey:
ZJQHXIIOVKOVID-RDBSUJKOSA-N

DeepSMILES:
O[C@H]C[C@@H]CCC=C)[C@H]CCC%10=C))))O)))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCCC(=C)CCC1

Scaffold Graph/Node level:
CC1CCCCCC(C)CCC1

Scaffold Graph level:
CC1CCCCCC(C)CCC1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 2.276

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Chemical structure download