| Ingredient Name | Symplocosin |
| Pubchem CID | 5351523 |
| Iupac name | 2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Molecular Formula | C26H32O11 |
| Molecular Weight | 520.5 |
| Isomeric smiles | COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O |
| InChI | InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3 |
| InChIKey | QLJNETOQFQXTLI-UHFFFAOYSA-N |
| External Database Links | TCMSID: 17655 ChEMBL: CHEMBL1302893 |
| nHA(Number of hydrogen bond acceptors) | 11 |
| nHD(Number of hydrogen bond donors) | 5 |
| nRot(Number of rotatable bonds) | 7 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 8 |
| nHet(Number of heteroatoms) | 11 |
| nRig(Number of rigid bonds) | 27 |
| Flexibility | 0.259 |
| Stereo Centers(Number of stereocenters) | 9 |
| TPSA(Topological polar surface area) | 156.53 |
| logS(The logarithm of aqueous solubility value) | -3.544 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | -0.087 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.416 |
| Quantitative Estimate of Drug-likeness | 0.349 |
| Synthetic accessibility score | 4.464 |
| Natural Product-likeness score | 1.607 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -6.003 |
| MDCK Permeability | 4.64E-05 |
| Pgp-substrate | 0.693 |
| HIA(human intestinal absorption) | 0.838 |
| F20%(20% Oral Bioavailability) | 0.016 |
| F30%(30% Oral Bioavailability) | 0.093 |
| PPB(Plasma protein binding) | 47.08% |
| VD(Volume Distribution) | 0.531 |
| BBB Penetration(Blood brain barrier penetration) | 0.263 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 23.64% |
| CYP1A2 inhibitor | 0.005 |
| CYP1A2 substrate | 0.27 |
| CYP2C19 inhibitor | 0.007 |
| CYP2C19 substrate | 0.744 |
| CYP2C9 inhibitor | 0.002 |
| CYP2C9 substrate | 0.425 |
| CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.482 |
| CYP3A4 inhibitor | 0.045 |
| CYP3A4 substrate | 0.184 |
| CL(The clearance of a drug) | 2.348 |
| T1/2 | 0.141 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.475 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.043 |
| IGC50 | 4.62 |
| LC50FM | 5.357 |
| LC50DM | 6.432 |
| NR-AR(Androgen receptor) | 0.59 |
| NR-AR-LBD(Androgen receptor) | 0.297 |
| NR-Aromatase | 0.864 |
| NR-ER(Estrogen receptor) | 0.101 |
| NR-ER-LBD(Estrogen receptor) | 0.183 |
| Skin Sensitization Rule | 6 |
| Skin Sensitization | 0.041 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.306 |
| hERG Blockers | 0.058 |
| H-HT(The human hepatotoxicity) | 0.151 |
| DILI(Drug-induced liver injury) | 0.165 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 |
| Respiratory Toxicity | 0.026 |
| AMES Toxicity | 0.292 |
| Carcinogencity | 0.555 |
| SR-ARE(Antioxidant Response Element) | 0.362 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.805 |
| SR-p53 | 0.693 |