IMPPAT Phytochemical information: 
Mulberrofuran M
Mulberrofuran M
Summary

SMILES: Oc1ccc2c(c1)OC1(CC2c2oc3c(c2C1=O)c(cc(c3)c1oc2c(c1)ccc(c2)O)OC(=O)c1ccc(cc1O)O)C
InChI: InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3
InChIKey: UCGIUWUATGREEP-UHFFFAOYSA-N
DeepSMILES: Occcccc6)OCCC6coccc5C9=O)))cccc6)coccc5)cccc6)O))))))))))OC=O)cccccc6O)))O))))))))))))))C
Scaffold Graph/Node/Bond level: O=C(Oc1cc(-c2cc3ccccc3o2)cc2oc3c(c12)C(=O)C1CC3c2ccccc2O1)c1ccccc1
Scaffold Graph/Node level: OC(OC1CC(C2CC3CCCCC3O2)CC2OC3C4CC(OC5CCCCC54)C(O)C3C12)C1CCCCC1
Scaffold Graph level: CC(CC1CC(C2CC3CCCCC3C2)CC2CC3C4CC(CC5CCCCC54)C(C)C3C12)C1CCCCC1
Functional groups: cO; cOC(c)=O; cOC; coc; cC(=O)C
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
NP Classifier Class: 2-arylbenzofurans|Oligomeric stibenes
Synonymous chemical names:
mulberrofurans m
External chemical identifiers:
CID:CID_21594897
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Mulberrofuran M
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 590.54
Log P RDKit 6.76
Topological polar surface area (Å2) RDKit 159.8
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 4
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 2
Stereochemical complexity RDKit 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 30
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.12
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 2
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
Mulberrofuran M
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 0.128103
Mulberrofuran M
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 -5.22
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 No
P-glycoprotein substrate SwissADME No