| Ingredient Name | Shinpterocarpin |
| Pubchem CID | 10336244 |
| Iupac name | (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol |
| Molecular Formula | C20H18O4 |
| Molecular Weight | 322.4 |
| Isomeric smiles | CC1(C=CC2=C(O1)C=CC3=C2OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)C |
| InChI | InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 |
| InChIKey | QGPHRCQDTPCIQI-KXBFYZLASA-N |
| External Database Links | HERB2.0: HBIN043917 SymMap: SMIT06736 TCMSP: 4891 ChEMBL: CHEMBL591773 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 21 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 25 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 2 |
| TPSA(Topological polar surface area) | 47.92 |
| logS(The logarithm of aqueous solubility value) | -4.056 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.006 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.261 |
| Quantitative Estimate of Drug-likeness | 0.79 |
| Synthetic accessibility score | 3.807 |
| Natural Product-likeness score | 2.917 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.818 |
| MDCK Permeability | 1.53E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.015 |
| F20%(20% Oral Bioavailability) | 0.002 |
| F30%(30% Oral Bioavailability) | 0.003 |
| PPB(Plasma protein binding) | 99.68% |
| VD(Volume Distribution) | 0.804 |
| BBB Penetration(Blood brain barrier penetration) | 0.094 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 1.03% |
| CYP1A2 inhibitor | 0.858 |
| CYP1A2 substrate | 0.795 |
| CYP2C19 inhibitor | 0.935 |
| CYP2C19 substrate | 0.701 |
| CYP2C9 inhibitor | 0.9 |
| CYP2C9 substrate | 0.942 |
| CYP2D6 inhibitor | 0.955 |
| CYP2D6 substrate | 0.867 |
| CYP3A4 inhibitor | 0.858 |
| CYP3A4 substrate | 0.582 |
| CL(The clearance of a drug) | 2.468 |
| T1/2 | 0.189 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.945 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.883 |
| IGC50 | 4.846 |
| LC50FM | 7.364 |
| LC50DM | 7.033 |
| NR-AR(Androgen receptor) | 0.02 |
| NR-AR-LBD(Androgen receptor) | 0.264 |
| NR-Aromatase | 0.859 |
| NR-ER(Estrogen receptor) | 0.723 |
| NR-ER-LBD(Estrogen receptor) | 0.634 |
| Skin Sensitization Rule | 3 |
| Skin Sensitization | 0.624 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.209 |
| hERG Blockers | 0.389 |
| H-HT(The human hepatotoxicity) | 0.953 |
| DILI(Drug-induced liver injury) | 0.655 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.35 |
| Respiratory Toxicity | 0.794 |
| AMES Toxicity | 0.938 |
| Carcinogencity | 0.824 |
| SR-ARE(Antioxidant Response Element) | 0.818 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.616 |
| SR-p53 | 0.901 |