| IPAD-DB ID | C00956 |
| Name | Puerarin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 2 0 O 9 |
| Molecular Weight | 416.4g/mol |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S, 3R, 4R, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| InChI | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6, 8, 14, 17-19, 21-24, 26-28H, 7H2/t14-, 17-, 18+, 19-, 21+/m1/s1 |
| InChIKey | HKEAFJYKMMKDOR-VPRICQMDSA-N |
| Canonical SMILES | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O |
| PubChem CID | 5281807 |
| DrugBank Accession Number | - |
| CAS Registry Number | 3681-99-0 |
| Molecular Weight(Computed by SwissADME) | 416.38 |
| Hac(Computed by SwissADME) | 30 |
| Volume(Computed by ADMETlab 2.0) | 395.567 |
| Density(Computed by ADMETlab 2.0) | 1.052 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 9 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 24 |
| Flexibility(Computed by ADMETlab 2.0) | 0.125 |
| Stero Centers(Computed by ADMETlab 2.0) | 5 |
| LogS(Computed by ADMETlab 2.0) | -3.906 |
| LogD(Computed by ADMETlab 2.0) | 1.18 |
| logP(Computed by ADMETlab 2.0) | -0.225 |
| TPSA(Computed by SwissADME) | 160.82 |
| Hbond Acceptor(Computed by SwissADME) | 9 |
| Hbond Donor(Computed by SwissADME) | 6 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.83 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |