| IPAD-DB ID | C00548 |
| Name | Crocin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 4 H 6 4 O 2 4 |
| Molecular Weight | 977.0 g/mol |
| IUPAC Name | bis[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-[[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E, 4E, 6E, 8E, 10E, 12E, 14E)-2, 6, 11, 15-tetramethylhexadeca-2, 4, 6, 8, 10, 12, 14-heptaenedioate |
| InChI | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14, 23-38, 41-58H, 15-18H2, 1-4H3/b6-5+, 11-7+, 12-8+, 19-9+, 20-10+, 21-13+, 22-14+/t23-, 24-, 25-, 26-, 27-, 28-, 29-, 30-, 31+, 32+, 33+, 34+, 35-, 36-, 37-, 38-, 41-, 42-, 43+, 44+/m1/s1 |
| InChIKey | SEBIKDIMAPSUBY-RTJKDTQDSA-N |
| Canonical SMILES | CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| PubChem CID | 5281233 |
| DrugBank Accession Number | DB11874 |
| CAS Registry Number | 42553-65-1 |
| 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) | 976.96 |
| Hac(Computed by SwissADME) | 68 |
| Volume(Computed by ADMETlab 2.0) | 922.591 |
| Density(Computed by ADMETlab 2.0) | 1.058 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 24 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 33 |
| Flexibility(Computed by ADMETlab 2.0) | 0.606 |
| Stero Centers(Computed by ADMETlab 2.0) | 20 |
| LogS(Computed by ADMETlab 2.0) | -0.153 |
| LogD(Computed by ADMETlab 2.0) | 0.656 |
| logP(Computed by ADMETlab 2.0) | -5.23 |
| TPSA(Computed by SwissADME) | 391.20 Ų |
| Hbond Acceptor(Computed by SwissADME) | 24 |
| Hbond Donor(Computed by SwissADME) | 14 |
| Rotatable Bonds(Computed by SwissADME) | 20 |
| 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) | -14.03 cm/s |
| Lipinski(Computed by SwissADME) | No, 3 violations: MW>500, NorO>10, NHorOH>5 |
| Ghose(Computed by SwissADME) | No, 4 violations: MW>480, WLOGP<-0.4, MR>130, #atoms>70 |
| Veber(Computed by SwissADME) | No, 2 violations: Rotors>10, TPSA>140 |
| Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
| Muegge(Computed by SwissADME) | No, 6 violations: MW>600, XLOGP3<-2, TPSA>150, Rotors>15, H-acc>10, H-don>5 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |