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IMPPAT Phytochemical information:
4-[2-Hydroxy-3-(4-hydroxyphenyl)propyl]phenol
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY005318
Phytochemical name:
4-[2-Hydroxy-3-(4-hydroxyphenyl)propyl]phenol
Synonymous chemical names:
propterol
External chemical identifiers:
CID:185124
,
SureChEMBL:SCHEMBL7166607
Chemical structure information
SMILES:
OC(Cc1ccc(cc1)O)Cc1ccc(cc1)O
InChI:
InChI=1S/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2
InChIKey:
CJJQLHLEWQGHMJ-UHFFFAOYSA-N
DeepSMILES:
OCCcccccc6))O))))))Ccccccc6))O
Functional groups:
CO, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(CCCc2ccccc2)cc1
Scaffold Graph/Node level:
C1CCC(CCCC2CCCCC2)CC1
Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Linear 1,3-diarylpropanoids
ClassyFire Subclass:
Cinnamylphenols
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Diarylheptanoids
NP Classifier Class:
Linear diarylheptanoids
NP-Likeness score:
0.582
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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