Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013771

Phytochemical name: Polygonal

Synonymous chemical names:
polygonal, Polygonal

External chemical identifiers:
CID:CID_155901, ZINC:ZINC000005762293, MolPort-035-706-191

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Chemical structure information

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

InChI:
InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14-/m1/s1

InChIKey:
WJDOMTAMQVNRCX-MBNYWOFBSA-N

DeepSMILES:
O=CC=C[C@@]C)CCCC[C@@H]6C[C@H]%10O))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Drimane sesquiterpenoids

NP-Likeness score: 3.156

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Chemical structure download