Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001470

Phytochemical name: Widdrol

Synonymous chemical names:
widdrol, Widdrol

External chemical identifiers:
CID:CID_94334, ChEMBL:CHEMBL2253133, SureChEMBL:SCHEMBL6519819

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Chemical structure information

SMILES:
C[C@@]1(O)CC=C2[C@@](CC1)(C)CCCC2(C)C

InChI:
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1

InChIKey:
BXGVVQADPFXGHD-LSDHHAIUSA-N

DeepSMILES:
C[C@@]O)CC=C[C@@]CC7))C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2CC1

Scaffold Graph level:
C1CCC2CCCCC2CC1

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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: Cuparane sesquiterpenoids

NP-Likeness score: 2.518

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Chemical structure download