IMPPAT Phytochemical information: 
Boehmenan K
Boehmenan K
Summary

SMILES: COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O
InChI: InChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1
InChIKey: RSPVKTUWOXRFIO-YMLDSBTCSA-N
DeepSMILES: COccc/C=C/COC=O)/C=C/cccccc6))O))))))))))))ccc6O[C@H][C@@H]5COC=O)/C=C/cccccc6)OC)))O)))))))))))cccccc6)OC)))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OCC=Cc1ccc2c(c1)C(COC(=O)C=Cc1ccccc1)C(c1ccccc1)O2
Scaffold Graph/Node level: OC(CCC1CCCCC1)OCCCC1CCC2OC(C3CCCCC3)C(COC(O)CCC3CCCCC3)C2C1
Scaffold Graph level: CC(CCCCC1CCC2CC(C3CCCCC3)C(CCC(C)CCC3CCCCC3)C2C1)CCC1CCCCC1
Functional groups: cOC; c/C=C/C; c/C=C/C(=O)OC; cO
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: Phenylpropanoids (C6-C3)|Lignans
NP Classifier Class: Cinnamic acids and derivatives|Neolignans
Synonymous chemical names:
boehmenan k
External chemical identifiers:
CID:CID_637139; ZINC:ZINC000085667208
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Boehmenan K
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 680.71
Log P RDKit 6.57
Topological polar surface area (Å2) RDKit 150.21
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 39
Number of heavy atoms RDKit 50
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 32
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.18
Number of rotatable bonds RDKit 15
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 5
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 5
Boehmenan K
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.103906
Boehmenan K
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.84
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No