IMPPAT Phytochemical information: 
Albanol B
Albanol B
Summary

SMILES: Cc1cc2-c3c(O)cc(cc3OC3(c2c(-c2ccc(cc2O3)O)c1)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O
InChI: InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3
InChIKey: SMHBZVSVLIBGGO-UHFFFAOYSA-N
DeepSMILES: Cccc-ccO)cccc6OCc%10c-cccccc6O%10)))O)))))c%14)))cccccc6O)))O)))))))))coccc5)cccc6)O
Scaffold Graph/Node/Bond level: c1ccc(C23Oc4ccccc4-c4cccc(c42)-c2ccc(-c4cc5ccccc5o4)cc2O3)cc1
Scaffold Graph/Node level: C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1
Scaffold Graph level: C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1
Functional groups: coc; cO; cOC(c)(c)Oc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: 2-arylbenzofuran flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: 2-arylbenzofurans
Synonymous chemical names:
albanol b, albanol-b
External chemical identifiers:
CID:CID_480819; ChEBI:CHEBI:166598; SureChEMBL:SCHEMBL12484454
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Albanol B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 558.54
Log P RDKit 7.26
Topological polar surface area (Å2) RDKit 132.75
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 34
Number of heavy atoms RDKit 42
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.03
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 32
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.06
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 5
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 6
Total number of rings RDKit 8
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 8
Albanol B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.15
Albanol B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.93
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No