| IPAD-DB ID | C01320 |
| Name | Dihydromyricetin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 5 H 1 2 O 8 |
| Molecular Weight | 320.25 g/mol |
| IUPAC Name | (2R, 3R)-3, 5, 7-trihydroxy-2-(3, 4, 5-trihydroxyphenyl)-2, 3-dihydrochromen-4-one |
| InChI | InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4, 14-20, 22H/t14-, 15+/m0/s1 |
| InChIKey | KJXSIXMJHKAJOD-LSDHHAIUSA-N |
| Canonical SMILES | C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O7)O)O)O |
| PubChem CID | 161557 |
| DrugBank Accession Number | DB15645 |
| CAS Registry Number | 27200-12-0 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | - |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 320.25 |
| Hac(Computed by SwissADME) | 23 |
| Volume(Computed by ADMETlab 2.0) | 294.193 |
| Density(Computed by ADMETlab 2.0) | 1.088 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 18 |
| Flexibility(Computed by ADMETlab 2.0) | 0.056 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -3.486 |
| LogD(Computed by ADMETlab 2.0) | 0.51 |
| logP(Computed by ADMETlab 2.0) | |
| TPSA(Computed by SwissADME) | 147.68 Ų |
| Hbond Acceptor(Computed by SwissADME) | 8 |
| Hbond Donor(Computed by SwissADME) | 6 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| 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) | -7.83 cm/s |
| Lipinski(Computed by SwissADME) | Yes; 1 violation: NHorOH>5 |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | No; 1 violation: TPSA>140 |
| Egan(Computed by SwissADME) | No; 1 violation: TPSA>131.6 |
| Muegge(Computed by SwissADME) | No; 1 violation: H-don>5 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |