IMPPAT Phytochemical information: 
Mulberrofuran Q
Mulberrofuran Q
Summary

SMILES: Oc1ccc(c(c1)O)C12Oc3cc(cc(c3C3C2(O1)C1CC(C3=O)(C)Oc2c1ccc(c2)O)O)c1oc2c(c1)ccc(c2)O
InChI: InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3
InChIKey: MSVXRBNAPJJEDX-UHFFFAOYSA-N
DeepSMILES: Occcccc6)O))COcccccc6CC%10O%11)CCCC6=O))C)Occ6cccc6)O)))))))))))))O)))coccc5)cccc6)O
Scaffold Graph/Node/Bond level: O=C1C2CC(c3ccccc3O2)C23OC2(c2ccccc2)Oc2cc(-c4cc5ccccc5o4)ccc2C13
Scaffold Graph/Node level: OC1C2CC(C3CCCCC3O2)C23OC2(C2CCCCC2)OC2CC(C4CC5CCCCC5O4)CCC2C13
Scaffold Graph level: CC1C2CC3CCCCC3C(C2)C23CC2(C2CCCCC2)CC2CC(C4CC5CCCCC5C4)CCC2C13
Functional groups: cO; coc; cOC1(c)OC1(C)C; CC(=O)C; cOC
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: Stilbenoids|Isoflavonoids|Flavonoids
NP Classifier Class: 2-arylbenzofurans|Chalcones|Monomeric stilbenes
Synonymous chemical names:
mulberrofuran q, mulberrofurans q
External chemical identifiers:
CID:CID_5319933; SureChEMBL:SCHEMBL16558857
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Mulberrofuran Q
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 592.56
Log P RDKit 5.63
Topological polar surface area (Å2) RDKit 162.35
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 34
Number of heavy atoms RDKit 44
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 27
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.21
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 5
Total number of rings RDKit 9
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
Mulberrofuran Q
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
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 0.162358
Mulberrofuran Q
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -6.69
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes