IMPPAT Phytochemical information: 
Galanganol C
Galanganol C
Summary

SMILES: Oc1ccc(cc1)[C@@H]1OC[C@@H](C[C@H]1C/C=C/c1ccc(cc1)O)C(c1ccc(cc1)O)O
InChI: InChI=1S/C27H28O5/c28-23-10-4-18(5-11-23)2-1-3-21-16-22(26(31)19-6-12-24(29)13-7-19)17-32-27(21)20-8-14-25(30)15-9-20/h1-2,4-15,21-22,26-31H,3,16-17H2/b2-1+/t21-,22-,26?,27+/m1/s1
InChIKey: JFEPBHGKNWISIN-GBTLIRRBSA-N
DeepSMILES: Occcccc6))[C@@H]OC[C@@H]C[C@H]6C/C=C/cccccc6))O))))))))))Ccccccc6))O)))))O
Scaffold Graph/Node/Bond level: C(=Cc1ccccc1)CC1CC(Cc2ccccc2)COC1c1ccccc1
Scaffold Graph/Node level: C1CCC(CCCC2CC(CC3CCCCC3)COC2C2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCCC2CC(CC3CCCCC3)CCC2C2CCCCC2)CC1
Functional groups: cO; COC; c/C=C/C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Diarylheptanoids
ClassyFire Subclass: Linear diarylheptanoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Furanoid lignans|Neolignans
Synonymous chemical names:
galanganol c
External chemical identifiers:
CID:CID_11177963
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Galanganol C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 432.52
Log P RDKit 5.33
Topological polar surface area (Å2) RDKit 90.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 27
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 20
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.26
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 3
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Galanganol C
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.42
Galanganol C
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.65
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