| Ingredient Name | Senkyunolide R |
| Pubchem CID | 101686923 |
| Iupac name | (3Z,6S,7S)-6,7-dihydroxy-3-[(2R)-2-hydroxybutylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Molecular Formula | C12H16O5 |
| Molecular Weight | 240.25 |
| Isomeric smiles | CC[C@H](/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1)O |
| InChI | InChI=1S/C12H16O5/c1-2-6(13)5-9-7-3-4-8(14)11(15)10(7)12(16)17-9/h5-6,8,11,13-15H,2-4H2,1H3/b9-5-/t6-,8+,11-/m1/s1 |
| InChIKey | XJGANEFDEDYAJS-QPICXUTDSA-N |
| External Database Links | HERB2.0: HBIN043745 SymMap: SMIT04409 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 9 |
| nHet(Number of heteroatoms) | 5 |
| nRig(Number of rigid bonds) | 12 |
| Flexibility | 0.167 |
| Stereo Centers(Number of stereocenters) | 3 |
| TPSA(Topological polar surface area) | 86.99 |
| logS(The logarithm of aqueous solubility value) | -1.48 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.604 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.504 |
| Quantitative Estimate of Drug-likeness | 0.592 |
| Synthetic accessibility score | 4.527 |
| Natural Product-likeness score | 3.039 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.056 |
| MDCK Permeability | 4.40E-05 |
| Pgp-substrate | 0.328 |
| HIA(human intestinal absorption) | 0.024 |
| F20%(20% Oral Bioavailability) | 0.043 |
| F30%(30% Oral Bioavailability) | 0.338 |
| PPB(Plasma protein binding) | 64.45% |
| VD(Volume Distribution) | 0.507 |
| BBB Penetration(Blood brain barrier penetration) | 0.158 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 34.18% |
| CYP1A2 inhibitor | 0.514 |
| CYP1A2 substrate | 0.175 |
| CYP2C19 inhibitor | 0.071 |
| CYP2C19 substrate | 0.154 |
| CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.084 |
| CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.044 |
| CYP3A4 inhibitor | 0.011 |
| CYP3A4 substrate | 0.196 |
| CL(The clearance of a drug) | 6.672 |
| T1/2 | 0.745 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.067 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.93 |
| IGC50 | 1.4 |
| LC50FM | 3.636 |
| LC50DM | 3.74 |
| NR-AR(Androgen receptor) | 0.125 |
| NR-AR-LBD(Androgen receptor) | 0.436 |
| NR-Aromatase | 0.027 |
| NR-ER(Estrogen receptor) | 0.146 |
| NR-ER-LBD(Estrogen receptor) | 0.012 |
| Skin Sensitization Rule | 4 |
| Skin Sensitization | 0.619 |
| Acute Toxicity Rule | 4 |
| Rat Oral Acute Toxicity | 0.197 |
| hERG Blockers | 0.002 |
| H-HT(The human hepatotoxicity) | 0.901 |
| DILI(Drug-induced liver injury) | 0.679 |
| Eye Corrosion | 0.004 |
| Eye Irritation | 0.15 |
| Respiratory Toxicity | 0.651 |
| AMES Toxicity | 0.816 |
| Carcinogencity | 0.611 |
| SR-ARE(Antioxidant Response Element) | 0.283 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.008 |
| SR-p53 | 0.03 |