| Ingredient Name | 2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Pubchem CID | 6369123 |
| Iupac name | 2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.4 |
| Isomeric smiles | C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)CO)O)O)O)O |
| InChI | InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+ |
| InChIKey | MMMUDYVKKPDZHS-FWTOVJONSA-N |
| External Database Links | TCMSID: 5885 |
| nHA(Number of hydrogen bond acceptors) | 8 |
| nHD(Number of hydrogen bond donors) | 6 |
| nRot(Number of rotatable bonds) | 8 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 8 |
| nRig(Number of rigid bonds) | 10 |
| Flexibility | 0.8 |
| Stereo Centers(Number of stereocenters) | 7 |
| TPSA(Topological polar surface area) | 139.84 |
| logS(The logarithm of aqueous solubility value) | -1.777 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | -0.319 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.834 |
| Quantitative Estimate of Drug-likeness | 0.165 |
| Synthetic accessibility score | 5.061 |
| Natural Product-likeness score | 2.914 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.365 |
| MDCK Permeability | 0.000770314 |
| Pgp-substrate | 0.148 |
| HIA(human intestinal absorption) | 0.988 |
| F20%(20% Oral Bioavailability) | 0.403 |
| F30%(30% Oral Bioavailability) | 1 |
| PPB(Plasma protein binding) | 99.89% |
| VD(Volume Distribution) | 0.558 |
| BBB Penetration(Blood brain barrier penetration) | 0.048 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 2.82% |
| CYP1A2 inhibitor | 0.024 |
| CYP1A2 substrate | 0.025 |
| CYP2C19 inhibitor | 0.287 |
| CYP2C19 substrate | 0.572 |
| CYP2C9 inhibitor | 0.193 |
| CYP2C9 substrate | 0.982 |
| CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.273 |
| CYP3A4 inhibitor | 0.113 |
| CYP3A4 substrate | 0.025 |
| CL(The clearance of a drug) | 1.25 |
| T1/2 | 0.474 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.034 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.021 |
| IGC50 | 4.599 |
| LC50FM | 6.802 |
| LC50DM | 6.511 |
| NR-AR(Androgen receptor) | 0.001 |
| NR-AR-LBD(Androgen receptor) | 0.055 |
| NR-Aromatase | 0.918 |
| NR-ER(Estrogen receptor) | 0.08 |
| NR-ER-LBD(Estrogen receptor) | 0.126 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.764 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.277 |
| hERG Blockers | 0.001 |
| H-HT(The human hepatotoxicity) | 0.341 |
| DILI(Drug-induced liver injury) | 0.978 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 |
| Respiratory Toxicity | 0.849 |
| AMES Toxicity | 0.768 |
| Carcinogencity | 0.46 |
| SR-ARE(Antioxidant Response Element) | 0.924 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.909 |
| SR-p53 | 0.885 |