| IPAD-DB ID | C00969 |
| Name | Withanolide A |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 8 H 3 8 O 6 |
| Molecular Weight | 470.6g/mol |
| IUPAC Name | (1S, 2S, 4S, 5R, 10R, 11S, 14S, 15S, 18S)-15-[(1R)-1-[(2R)-4, 5-dimethyl-6-oxo-2, 3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10, 14-dimethyl-3-oxapentacyclo[9.7.0.02, 4.05, 10.014, 18]octadec-7-en-9-one |
| InChI | InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5, 31)18-9-8-16-21-17(10-12-25(16, 18)3)26(4)19(29)7-6-11-28(26, 32)23-22(21)34-23/h6-7, 16-18, 20-23, 31-32H, 8-13H2, 1-5H3/t16-, 17-, 18-, 20+, 21-, 22-, 23-, 25-, 26-, 27+, 28-/m0/s1 |
| InChIKey | DXWHOKCXBGLTMQ-SFQAJKIESA-N |
| Canonical SMILES | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C |
| PubChem CID | 11294368 |
| DrugBank Accession Number | - |
| CAS Registry Number | 32911-62-9 |
| Molecular Weight(Computed by SwissADME) | 470.6 |
| Hac(Computed by SwissADME) | 34 |
| Volume(Computed by ADMETlab 2.0) | 483.701 |
| Density(Computed by ADMETlab 2.0) | 0.972 |
| nRing(Computed by ADMETlab 2.0) | 6 |
| MaxRing(Computed by ADMETlab 2.0) | 18 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 30 |
| Flexibility(Computed by ADMETlab 2.0) | 0.067 |
| Stero Centers(Computed by ADMETlab 2.0) | 11 |
| LogS(Computed by ADMETlab 2.0) | -4.345 |
| LogD(Computed by ADMETlab 2.0) | 3.037 |
| logP(Computed by ADMETlab 2.0) | 3.325 |
| TPSA(Computed by SwissADME) | 96.36 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) |
| 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) | -6.86 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |