| Ingredient Name | 2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Pubchem CID | 73829916 |
| Iupac name | 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Molecular Formula | C25H28O7 |
| Molecular Weight | 440.5 |
| Isomeric smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)CC=C(C)C)O)C |
| InChI | InChI=1S/C25H28O7/c1-12(2)5-8-16-20(28)17(9-6-13(3)4)24-19(21(16)29)22(30)23(31)25(32-24)15-10-7-14(26)11-18(15)27/h5-7,10-11,23,25-29,31H,8-9H2,1-4H3 |
| InChIKey | GKENRJIRKFSNED-UHFFFAOYSA-N |
| External Database Links |
| nHA(Number of hydrogen bond acceptors) | 7 |
| nHD(Number of hydrogen bond donors) | 5 |
| nRot(Number of rotatable bonds) | 5 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 7 |
| nRig(Number of rigid bonds) | 20 |
| Flexibility | 0.25 |
| Stereo Centers(Number of stereocenters) | 2 |
| TPSA(Topological polar surface area) | 127.45 |
| logS(The logarithm of aqueous solubility value) | -3.06 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.31 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.521 |
| Quantitative Estimate of Drug-likeness | 0.441 |
| Synthetic accessibility score | 3.973 |
| Natural Product-likeness score | 2.252 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.321 |
| MDCK Permeability | 9.11E-06 |
| Pgp-substrate | 0.315 |
| HIA(human intestinal absorption) | 0.027 |
| F20%(20% Oral Bioavailability) | 0.959 |
| F30%(30% Oral Bioavailability) | 0.215 |
| PPB(Plasma protein binding) | 94.84% |
| VD(Volume Distribution) | 0.618 |
| BBB Penetration(Blood brain barrier penetration) | 0.003 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 5.61% |
| CYP1A2 inhibitor | 0.118 |
| CYP1A2 substrate | 0.135 |
| CYP2C19 inhibitor | 0.392 |
| CYP2C19 substrate | 0.064 |
| CYP2C9 inhibitor | 0.804 |
| CYP2C9 substrate | 0.89 |
| CYP2D6 inhibitor | 0.862 |
| CYP2D6 substrate | 0.205 |
| CYP3A4 inhibitor | 0.309 |
| CYP3A4 substrate | 0.143 |
| CL(The clearance of a drug) | 8.807 |
| T1/2 | 0.409 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.976 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.033 |
| IGC50 | 4.916 |
| LC50FM | 6.356 |
| LC50DM | 6.396 |
| NR-AR(Androgen receptor) | 0.006 |
| NR-AR-LBD(Androgen receptor) | 0.074 |
| NR-Aromatase | 0.457 |
| NR-ER(Estrogen receptor) | 0.511 |
| NR-ER-LBD(Estrogen receptor) | 0.734 |
| Skin Sensitization Rule | 6 |
| Skin Sensitization | 0.939 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.398 |
| hERG Blockers | 0.03 |
| H-HT(The human hepatotoxicity) | 0.384 |
| DILI(Drug-induced liver injury) | 0.761 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.337 |
| Respiratory Toxicity | 0.087 |
| AMES Toxicity | 0.015 |
| Carcinogencity | 0.059 |
| SR-ARE(Antioxidant Response Element) | 0.834 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.176 |
| SR-p53 | 0.914 |