| Ingredient Name | [(9S,10S)-8,8-dimethyl-9-(2-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate |
| Pubchem CID | 126968598 |
| Iupac name | [(9S,10S)-8,8-dimethyl-9-(2-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate |
| Molecular Formula | C24H26O7 |
| Molecular Weight | 426.5 |
| Isomeric smiles | CC=C(C)C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C |
| InChI | InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/t20-,21-/m0/s1 |
| InChIKey | PNTWXEIQXBRCPS-SFTDATJTSA-N |
| External Database Links | HERB2.0: HBIN040647 |
| nHA(Number of hydrogen bond acceptors) | 7 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 6 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 14 |
| nHet(Number of heteroatoms) | 7 |
| nRig(Number of rigid bonds) | 21 |
| Flexibility | 0.286 |
| Stereo Centers(Number of stereocenters) | 2 |
| TPSA(Topological polar surface area) | 92.04 |
| logS(The logarithm of aqueous solubility value) | -3.712 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.954 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.554 |
| Quantitative Estimate of Drug-likeness | 0.407 |
| Synthetic accessibility score | 3.932 |
| Natural Product-likeness score | 2.138 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.737 |
| MDCK Permeability | 3.41E-05 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.012 |
| F20%(20% Oral Bioavailability) | 0.66 |
| F30%(30% Oral Bioavailability) | 0.991 |
| PPB(Plasma protein binding) | 81.09% |
| VD(Volume Distribution) | 2.08 |
| BBB Penetration(Blood brain barrier penetration) | 0.01 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 7.33% |
| CYP1A2 inhibitor | 0.306 |
| CYP1A2 substrate | 0.91 |
| CYP2C19 inhibitor | 0.929 |
| CYP2C19 substrate | 0.263 |
| CYP2C9 inhibitor | 0.913 |
| CYP2C9 substrate | 0.148 |
| CYP2D6 inhibitor | 0.898 |
| CYP2D6 substrate | 0.153 |
| CYP3A4 inhibitor | 0.944 |
| CYP3A4 substrate | 0.484 |
| CL(The clearance of a drug) | 9.402 |
| T1/2 | 0.512 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.332 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.363 |
| IGC50 | 4.273 |
| LC50FM | 6.361 |
| LC50DM | 6.323 |
| NR-AR(Androgen receptor) | 0.05 |
| NR-AR-LBD(Androgen receptor) | 0.032 |
| NR-Aromatase | 0.84 |
| NR-ER(Estrogen receptor) | 0.148 |
| NR-ER-LBD(Estrogen receptor) | 0.651 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.259 |
| Acute Toxicity Rule | 3 |
| Rat Oral Acute Toxicity | 0.084 |
| hERG Blockers | 0.017 |
| H-HT(The human hepatotoxicity) | 0.978 |
| DILI(Drug-induced liver injury) | 0.93 |
| Eye Corrosion | 0.005 |
| Eye Irritation | 0.03 |
| Respiratory Toxicity | 0.543 |
| AMES Toxicity | 0.461 |
| Carcinogencity | 0.536 |
| SR-ARE(Antioxidant Response Element) | 0.359 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.039 |
| SR-p53 | 0.935 |