| IPAD-DB ID | C00920 |
| Name | Astaxanthin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 0 H 5 2 O 4 |
| Molecular Weight | 596.8g/mol |
| IUPAC Name | (6S)-6-hydroxy-3-[(1E, 3E, 5E, 7E, 9E, 11E, 13E, 15E, 17E)-18-[(4S)-4-hydroxy-2, 6, 6-trimethyl-3-oxocyclohexen-1-yl]-3, 7, 12, 16-tetramethyloctadeca-1, 3, 5, 7, 9, 11, 13, 15, 17-nonaenyl]-2, 4, 4-trimethylcyclohex-2-en-1-one |
| InChI | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33, 7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34, 9)10/h11-24, 35-36, 41-42H, 25-26H2, 1-10H3/b12-11+, 17-13+, 18-14+, 23-21+, 24-22+, 27-15+, 28-16+, 29-19+, 30-20+/t35-, 36-/m0/s1 |
| InChIKey | MQZIGYBFDRPAKN-UWFIBFSHSA-N |
| Canonical SMILES | CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C |
| PubChem CID | 5281224 |
| DrugBank Accession Number | - |
| CAS Registry Number | 472-61-7 |
| Molecular Weight(Computed by SwissADME) | 596.84 |
| Hac(Computed by SwissADME) | 44 |
| Volume(Computed by ADMETlab 2.0) | 684.17 |
| Density(Computed by ADMETlab 2.0) | 0.872 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 25 |
| Flexibility(Computed by ADMETlab 2.0) | 0.4 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -7.226 |
| LogD(Computed by ADMETlab 2.0) | 5.393 |
| logP(Computed by ADMETlab 2.0) | 8.91 |
| TPSA(Computed by SwissADME) | 74.60 Ų |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 10 |
| 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) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -2.65 cm/s |
| Lipinski(Computed by SwissADME) | No, 2 violations: MW>500, MLOGP>4.15 |
| Ghose(Computed by SwissADME) | No, 4 violations: MW>480, WLOGP>5.6, MR>130, #atoms>70 |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | No, 1 violation: WLOGP>5.88 |
| Muegge(Computed by SwissADME) | No, 1 violation: XLOGP3>5 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |