IMPPAT Phytochemical information: 
Sanggenone D
Sanggenone D
Summary

SMILES: CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C
InChI: InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m0/s1
InChIKey: SUOXGDJCEWTZIZ-HCEROAJISA-N
DeepSMILES: CC=CCCOccC5O)OccC9=O))cO)ccc6)O))[C@H]C=CC)C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O))))))))))))))))cccc6)O))))))))))C
Scaffold Graph/Node/Bond level: O=C1c2cc(C3C=CCC(c4ccccc4)C3C(=O)c3ccccc3)ccc2OC2c3ccccc3OC12
Scaffold Graph/Node level: OC1C2CC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)CCC2OC2C3CCCCC3OC12
Scaffold Graph level: CC1C2CC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)CCC2CC2C3CCCCC3CC12
Functional groups: CC=C(C)C; cOC; cOC(O)(c)C; cC(=O)C; cO; CC(=CC)C; cC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Diarylheptanoids
ClassyFire Subclass: Linear diarylheptanoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones|Dihydroflavonols
Synonymous chemical names:
Sanggenone D
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sanggenone D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 708.72
Log P RDKit 6.25
Topological polar surface area (Å2) RDKit 214.44
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 52
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 30
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 6
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 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 7
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 7
Sanggenone D
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 4
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 0.0824421
Sanggenone D
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 -6.12
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 Yes