Summary

IMPPAT Phytochemical identifier: IMPHY015972

Phytochemical name: trans-beta-Sesquiphellandrol

Synonymous chemical names:
trans-β-sesquiphellandrol

External chemical identifiers:
CID:91748291

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Chemical structure information

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

InChI:
InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3/t12?,14-,15+/m0/s1

InChIKey:
UNSGLJWOHGSVLW-JQXSQYPDSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
CC1CCCCC1

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: 3.552

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Chemical structure download