| IPAD-DB ID | C01242 |
| Name | Paeoniflorin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 3 H 2 8 O 1 1 |
| Molecular Weight | 480.5g/mol |
| IUPAC Name | [(1R, 2S, 3R, 5R, 6R, 8S)-6-hydroxy-8-methyl-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9, 10-dioxatetracyclo[4.3.1.02, 5.03, 8]decan-2-yl]methyl benzoate |
| InChI | InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20, 32-18-16(27)15(26)14(25)12(8-24)31-18)21(13, 19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6, 12-16, 18-19, 24-27, 29H, 7-10H2, 1H3/t12-, 13-, 14-, 15+, 16-, 18+, 19-, 20+, 21+, 22-, 23+/m1/s1 |
| InChIKey | YKRGDOXKVOZESV-WRJNSLSBSA-N |
| Canonical SMILES | CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O |
| PubChem CID | 442534 |
| DrugBank Accession Number | - |
| CAS Registry Number | 23180-57-6, |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | α-synuclein |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 480.46 |
| Hac(Computed by SwissADME) | 34 |
| Volume(Computed by ADMETlab 2.0) | 441.172 |
| Density(Computed by ADMETlab 2.0) | 1.088 |
| nRing(Computed by ADMETlab 2.0) | 8 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 11 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 26 |
| Flexibility(Computed by ADMETlab 2.0) | 0.269 |
| Stero Centers(Computed by ADMETlab 2.0) | 11 |
| LogS(Computed by ADMETlab 2.0) | -2.323 |
| LogD(Computed by ADMETlab 2.0) | 1.072 |
| logP(Computed by ADMETlab 2.0) | -1.36 |
| TPSA(Computed by SwissADME) | 164.37 Ų |
| Hbond Acceptor(Computed by SwissADME) | 11 |
| Hbond Donor(Computed by SwissADME) | 5 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | -9.96 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 1 violation: NorO>10 |
| Ghose(Computed by SwissADME) | No, 2 violations: MW>480, WLOGP<-0.4 |
| Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
| Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
| Muegge(Computed by SwissADME) | No, 2 violations: TPSA>150, H-acc>10 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |