| IPAD-DB ID | C00486 |
| Name | Ligstroside |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 5 H 3 2 O 1 2 |
| Molecular Weight | 524.5g/mol |
| IUPAC Name | methyl (4S, 5E, 6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| InChI | InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7, 12, 16, 18, 20-22, 24-27, 29-31H, 8-11H2, 1-2H3/b15-3+/t16-, 18+, 20+, 21-, 22+, 24-, 25-/m0/s1 |
| InChIKey | GMQXOLRKJQWPNB-MVVLSVRYSA-N |
| Canonical SMILES | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O |
| PubChem CID | 14136859 |
| DrugBank Accession Number | - |
| CAS Registry Number | 35897-92-8 |
| Molecular Weight(Computed by SwissADME) | 524.51 |
| Hac(Computed by SwissADME) | 37 |
| Volume(Computed by ADMETlab 2.0) | 502.314 |
| Density(Computed by ADMETlab 2.0) | 1.044 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 12 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 21 |
| Flexibility(Computed by ADMETlab 2.0) | 0.524 |
| Stero Centers(Computed by ADMETlab 2.0) | 7 |
| LogS(Computed by ADMETlab 2.0) | -1.671 |
| LogD(Computed by ADMETlab 2.0) | 1.344 |
| logP(Computed by ADMETlab 2.0) | 0.645 |
| TPSA(Computed by SwissADME) | 181.44 |
| Hbond Acceptor(Computed by SwissADME) | 12 |
| Hbond Donor(Computed by SwissADME) | 5 |
| Rotatable Bonds(Computed by SwissADME) | 11 |
| 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) | -9.56 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 2 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |