Summary

IMPPAT Phytochemical identifier: IMPHY000094

Phytochemical name: Occidentalol

Synonymous chemical names:
occidentalol

External chemical identifiers:
CID:11138655, ZINC:ZINC000015206763, FDASRS:M413F1EX1M, SureChEMBL:SCHEMBL6511459

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Chemical structure information

SMILES:
CC1=CC=C[C@@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C

InChI:
InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h5-6,8,12-13,16H,7,9-10H2,1-4H3/t12-,13+,15+/m1/s1

InChIKey:
AMZWKSYAMHGGSR-IPYPFGDCSA-N

DeepSMILES:
CC=CC=C[C@@][C@H]6C[C@@H]CC6))CO)C)C)))))C

Functional groups:
CC1=CC=CCC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2C=C1

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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.032

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Chemical structure download