IMPPAT Phytochemical information: 
Tremasperin
Tremasperin
Summary

SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@H]([C@H]2O)O)O)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C30H34O16/c1-11(32)42-10-19-23(36)24(37)26(39)29(44-19)21-17(45-30-27(40)25(38)22(35)18(9-31)46-30)8-15(34)20-14(33)7-16(43-28(20)21)12-3-5-13(41-2)6-4-12/h3-8,18-19,22-27,29-31,34-40H,9-10H2,1-2H3/t18-,19-,22+,23+,24-,25-,26-,27-,29+,30-/m1/s1
InChIKey: GPHUXNDOOHMAOE-LNVHJQEESA-N
DeepSMILES: OC[C@H]O[C@@H]OcccO)ccc6[C@@H]O[C@H]COC=O)C))))[C@@H][C@H][C@H]6O))O))O))))))occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)c(OC3CCCCO3)ccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2C1CCCCO1
Scaffold Graph level: CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2C1CCCCC1
Functional groups: CO; cO[C@@H](C)OC; cOC; cO; COC; COC(C)=O; coc; c=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
Tremasperin, tremasperin
External chemical identifiers:
CID:CID_102107503
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tremasperin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 650.59
Log P RDKit -1.56
Topological polar surface area (Å2) RDKit 255.27
Number of hydrogen bond acceptors RDKit 16
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 46
Number of heteroatoms RDKit 16
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.47
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Tremasperin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.13
Tremasperin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -11.16
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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