| IPAD-DB ID | C00555 |
| Name | α-13'COOH |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | - |
| Molecular Weight | - |
| IUPAC Name | (6S, 10R)-13-((R)-6-hydroxy-2, 5, 7, 8-tetramethylchroman-2-yl)-2, 6, 10-trimethyltridecanoic acid |
| InChI | InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21, 30H, 8-18H2, 1-7H3, (H, 31, 32)/t19-, 20+, 21?, 29+/m0/s1 |
| InChIKey | NJIUWSABAIXPGI-ZLLRIDPDSA-N |
| Canonical SMILES | CC(C(C)=C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C(O)=O)C)(C)CC1)C1=C2C)=C2O |
| PubChem CID | - |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 460.69 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 517.642 |
| Density(Computed by ADMETlab 2.0) | 0.889 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 12 |
| Flexibility(Computed by ADMETlab 2.0) | 1.083 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -4.253 |
| LogD(Computed by ADMETlab 2.0) | 5.546 |
| logP(Computed by ADMETlab 2.0) | 7.9 |
| TPSA(Computed by SwissADME) | 66.76 Ų |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 13 |
| 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) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -2.54 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 1 violation: MLOGP>4.15 |
| Ghose(Computed by SwissADME) | No, 3 violations: WLOGP>5.6, MR>130, #atoms>70 |
| Veber(Computed by SwissADME) | No, 1 violation: Rotors>10 |
| Egan(Computed by SwissADME) | No, 1 violation: WLOGP>5.88 |
| Muegge(Computed by SwissADME) | No, 1 violation: XLOGP3>5 |
| Bioavailability Score(Computed by SwissADME) | 0.85 |