| IPAD-DB ID | C00504 |
| Name | Salvianolic Acid B |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 6 H 3 0 O 1 6 |
| Molecular Weight | 718.6 g/mol |
| IUPAC Name | 2-[(E)-3-[3-[1-carboxy-2-(3, 4-dihydroxyphenyl)ethoxy]carbonyl-2-(3, 4-dihydroxyphenyl)-7-hydroxy-2, 3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3, 4-dihydroxyphenyl)propanoic acid |
| InChI | InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12, 15, 27-28, 31-32, 37-43H, 13-14H2, (H, 45, 46)(H, 47, 48)/b10-5+ |
| InChIKey | SNKFFCBZYFGCQN-BJMVGYQFSA-N |
| Canonical SMILES | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O |
| PubChem CID | 5316299 |
| DrugBank Accession Number | - |
| CAS Registry Number | 121521-90-2 |
| Molecular Weight(Computed by SwissADME) | 718.61 |
| Hac(Computed by SwissADME) | 52 |
| Volume(Computed by ADMETlab 2.0) | 684.253 |
| Density(Computed by ADMETlab 2.0) | 1.05 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 16 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 33 |
| Flexibility(Computed by ADMETlab 2.0) | 0.424 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -3.88 |
| LogD(Computed by ADMETlab 2.0) | 2.836 |
| logP(Computed by ADMETlab 2.0) | 3.33 |
| TPSA(Computed by SwissADME) | 278.04 Ų |
| Hbond Acceptor(Computed by SwissADME) | 16 |
| Hbond Donor(Computed by SwissADME) | 9 |
| Rotatable Bonds(Computed by SwissADME) | 14 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| 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) | -7.86 cm/s |
| Lipinski(Computed by SwissADME) | No, 3 violations: MW>500, NorO>10, NHorOH>5 |
| Ghose(Computed by SwissADME) | No, 3 violations: MW>480, 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, 4 violations: MW>600, TPSA>150, H-acc>10, H-don>5 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |