IMPPAT Phytochemical information: 
Galanganol b
Galanganol b
Summary

SMILES: OC[C@@H]([C@@H](c1ccc(cc1)O)O)C/C=C/c1ccc(cc1)O
InChI: InChI=1S/C18H20O4/c19-12-15(18(22)14-6-10-17(21)11-7-14)3-1-2-13-4-8-16(20)9-5-13/h1-2,4-11,15,18-22H,3,12H2/b2-1+/t15-,18+/m0/s1
InChIKey: HPWAVLBKHKUIQJ-XRYBMZHVSA-N
DeepSMILES: OC[C@@H][C@@H]cccccc6))O)))))O))C/C=C/cccccc6))O
Scaffold Graph/Node/Bond level: C(=Cc1ccccc1)CCCc1ccccc1
Scaffold Graph/Node level: C1CCC(CCCCCC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCCCCC2CCCCC2)CC1
Functional groups: CO; cO; c/C=C/C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)
Synonymous chemical names:
Galanganol B, galanganol b
External chemical identifiers:
CID:CID_11335585
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Galanganol b
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 300.35
Log P RDKit 2.84
Topological polar surface area (Å2) RDKit 80.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 14
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.22
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Galanganol b
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.66
Galanganol b
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.34
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes