| IPAD-DB ID | C00799 |
| Name | (-)-Catechin (C) |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 5 H 1 4 O 6 |
| Molecular Weight | 290.27 g/mol |
| IUPAC Name | (2S, 3R)-2-(3, 4-dihydroxyphenyl)-3, 4-dihydro-2H-chromene-3, 5, 7-triol |
| InChI | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5, 13, 15-20H, 6H2/t13-, 15+/m1/s1 |
| InChIKey | PFTAWBLQPZVEMU-HIFRSBDPSA-N |
| Canonical SMILES | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O |
| PubChem CID | 73160 |
| DrugBank Accession Number | - |
| CAS Registry Number | 18829-70-4 |
| Molecular Weight(Computed by SwissADME) | 290.27 |
| Hac(Computed by SwissADME) | 21 |
| Volume(Computed by ADMETlab 2.0) | 279.249 |
| Density(Computed by ADMETlab 2.0) | 1.039 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 17 |
| Flexibility(Computed by ADMETlab 2.0) | 0.059 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -2.99 |
| LogD(Computed by ADMETlab 2.0) | 1.618 |
| logP(Computed by ADMETlab 2.0) | 1.142 |
| TPSA(Computed by SwissADME) | 110.38 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 5 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| 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) | -7.82 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |