| Ingredient Name | 6-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Pubchem CID | 46241347 |
| Iupac name | 6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Molecular Formula | C40H38O11 |
| Molecular Weight | 694.7 |
| Isomeric smiles | CC(=CCCC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC(CC5=O)C6=C(C=C(C=C6)O)O)O)C |
| InChI | InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-16,18,27-28,34,36,41-47,50H,3,5,12,17H2,1-2H3 |
| InChIKey | VYCKCQBOVSSJSK-UHFFFAOYSA-N |
| External Database Links | TCMSID: 12463 |
| nHA(Number of hydrogen bond acceptors) | 11 |
| nHD(Number of hydrogen bond donors) | 8 |
| nRot(Number of rotatable bonds) | 8 |
| nRing(Number of rings) | 6 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 11 |
| nRig(Number of rigid bonds) | 38 |
| Flexibility | 0.211 |
| Stereo Centers(Number of stereocenters) | 4 |
| TPSA(Topological polar surface area) | 205.21 |
| logS(The logarithm of aqueous solubility value) | -3.639 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 6.292 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.427 |
| Quantitative Estimate of Drug-likeness | 0.067 |
| Synthetic accessibility score | 4.758 |
| Natural Product-likeness score | 1.793 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.896 |
| MDCK Permeability | 5.36E-06 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.788 |
| F20%(20% Oral Bioavailability) | 1 |
| F30%(30% Oral Bioavailability) | 1 |
| PPB(Plasma protein binding) | 97.75% |
| VD(Volume Distribution) | 0.353 |
| BBB Penetration(Blood brain barrier penetration) | 0 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 1.40% |
| CYP1A2 inhibitor | 0.38 |
| CYP1A2 substrate | 0.44 |
| CYP2C19 inhibitor | 0.951 |
| CYP2C19 substrate | 0.045 |
| CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 0.988 |
| CYP2D6 inhibitor | 0.674 |
| CYP2D6 substrate | 0.49 |
| CYP3A4 inhibitor | 0.36 |
| CYP3A4 substrate | 0.15 |
| CL(The clearance of a drug) | 9.349 |
| T1/2 | 0.405 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.998 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.94 |
| IGC50 | 5.884 |
| LC50FM | 7.732 |
| LC50DM | 7.151 |
| NR-AR(Androgen receptor) | 0.001 |
| NR-AR-LBD(Androgen receptor) | 0.755 |
| NR-Aromatase | 0.828 |
| NR-ER(Estrogen receptor) | 0.921 |
| NR-ER-LBD(Estrogen receptor) | 0.999 |
| Skin Sensitization Rule | 6 |
| Skin Sensitization | 0.948 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.892 |
| hERG Blockers | 0.03 |
| H-HT(The human hepatotoxicity) | 0.217 |
| DILI(Drug-induced liver injury) | 0.956 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.885 |
| Respiratory Toxicity | 0.046 |
| AMES Toxicity | 0.276 |
| Carcinogencity | 0.094 |
| SR-ARE(Antioxidant Response Element) | 0.979 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.439 |
| SR-p53 | 0.866 |