| IPAD-DB ID | C01324 |
| Name | Celastrol |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 9 H 3 8 O 4 |
| Molecular Weight | 450.6 g/mol |
| IUPAC Name | (2R, 4aS, 6aR, 6aS, 14aS, 14bR)-10-hydroxy-2, 4a, 6a, 6a, 9, 14a-hexamethyl-11-oxo-1, 3, 4, 5, 6, 13, 14, 14b-octahydropicene-2-carboxylic acid |
| InChI | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4, 19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3, 24(32)33)10-9-25(22, 2)11-13-28(21, 29)5/h7-8, 15, 22, 31H, 9-14, 16H2, 1-6H3, (H, 32, 33)/t22-, 25-, 26-, 27+, 28-, 29+/m1/s1 |
| InChIKey | KQJSQWZMSAGSHN-JJWQIEBTSA-N |
| Canonical SMILES | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O |
| PubChem CID | 122724 |
| DrugBank Accession Number | - |
| CAS Registry Number | 34157-83-0 |
| 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) | 450.61 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 486.7 |
| Density(Computed by ADMETlab 2.0) | 0.925 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 22 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 28 |
| Flexibility(Computed by ADMETlab 2.0) | 0.036 |
| Stero Centers(Computed by ADMETlab 2.0) | 6 |
| LogS(Computed by ADMETlab 2.0) | -4.093 |
| LogD(Computed by ADMETlab 2.0) | 5.011 |
| logP(Computed by ADMETlab 2.0) | 5.258 |
| TPSA(Computed by SwissADME) | 74.6 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.83 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.85 |