| IPAD-DB ID | C00835 |
| Name | Astringine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | - |
| Molecular Weight | - |
| IUPAC Name | (E)-3-(3, 4-dihydroxystyryl)-5-hydroxyphenyl 2-hydroxyacetate |
| InChI | InChI=1S/C16H14O6/c17-9-16(21)22-13-6-11(5-12(18)8-13)2-1-10-3-4-14(19)15(20)7-10/h1-8, 17-20H, 9H2/b2-1+ |
| InChIKey | KEOKFWLAOVECHU-OWOJBTEDSA-N |
| Canonical SMILES | OC1=CC=C(/C=C/C2=CC(O)=CC(OC(CO)=O)=C2)C=C1O |
| PubChem CID | - |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 302.28 |
| Hac(Computed by SwissADME) | 22 |
| Volume(Computed by ADMETlab 2.0) | 299.829 |
| Density(Computed by ADMETlab 2.0) | 1.008 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 14 |
| Flexibility(Computed by ADMETlab 2.0) | 0.357 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.468 |
| LogD(Computed by ADMETlab 2.0) | 2.336 |
| logP(Computed by ADMETlab 2.0) | 1.87 |
| TPSA(Computed by SwissADME) | 107.22 Ų |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 4 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| GI Absorption(Computed by SwissADME) | High |
| 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) | -6.57 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | Yes |
| Bioavailability Score(Computed by SwissADME) | 0.55 |