IMPPAT Phytochemical information: 
Mulberrofuran G
Mulberrofuran G
Summary

SMILES: CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O
InChI: InChI=1S/C34H26O8/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/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1
InChIKey: MJJWBJFYYRAYKU-OPKNDJPNSA-N
DeepSMILES: CC=C[C@H]ccO)cccc6O[C@@][C@H]%10[C@@H]C%14)cccccc6O%10)))O)))))))cccccc6O)))O)))))))))coccc5)cccc6)O
Scaffold Graph/Node/Bond level: C1=CC2c3ccc(-c4cc5ccccc5o4)cc3OC3(c4ccccc4)Oc4ccccc4C(C1)C23
Scaffold Graph/Node level: C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1
Scaffold Graph level: C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1
Functional groups: coc; CC(=CC)C; cO; cO[C@](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 a, albanol-a
External chemical identifiers:
CID:CID_9959532; ChEMBL:CHEMBL445265; ChEBI:CHEBI:2544; ZINC:ZINC000044281738; SureChEMBL:SCHEMBL14007024; MolPort-039-338-548
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Mulberrofuran G
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 562.57
Log P RDKit 7.1
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 4
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 28
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.18
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 5
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 G
Drug-likeness
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 Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.143976
Mulberrofuran G
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 -5.49
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Mulberrofuran G
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000370ENSG00000116016EPAS12034ChEMBL, NPASS
TAR_EXP_000687ENSG00000100644HIF1A3091BindingDB, ChEMBL, NPASS
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL