Summary

IMPPAT Phytochemical identifier: IMPHY006041

Phytochemical name: Warburganal

Synonymous chemical names:
warburganal

External chemical identifiers:
CID:72502, ChEMBL:CHEMBL452492, ChEBI:10032, FDASRS:4A48Y1F67H, SureChEMBL:SCHEMBL4244667

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Chemical structure information

SMILES:
O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C

InChI:
InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1

InChIKey:
QGMWDUUHVVLHNP-AEGPPILISA-N

DeepSMILES:
O=CC=CC[C@@H][C@][C@@]6O)C=O)))C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCCC2C1

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: Coloratane sesquiterpenoids, Drimane sesquiterpenoids

NP-Likeness score: 3.248

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Chemical structure download