| Ingredient Name | 1alpha,6alpha,16beta-Trimethoxy-4-(methoxymethyl)-20-ethylaconitane-8,13,14alpha-triol 8-palmitate 14-(4-methoxybenzoate) |
| Pubchem CID | 101253596 |
| Iupac name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8-hexadecanoyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Molecular Formula | C49H77NO10 |
| Molecular Weight | 840.1 |
| Isomeric smiles | CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=C(C=C4)OC)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)CC)OC)COC)OC)O)OC |
| InChI | InChI=1S/C49H77NO10/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-38(51)60-48-30-37(57-6)47(53)29-35(39(48)44(47)59-45(52)33-23-25-34(55-4)26-24-33)49-36(56-5)27-28-46(32-54-3)31-50(9-2)43(49)40(48)41(58-7)42(46)49/h23-26,35-37,39-44,53H,8-22,27-32H2,1-7H3/t35-,36+,37+,39-,40+,41+,42-,43-,44-,46+,47+,48-,49+/m1/s1 |
| InChIKey | WEMXLICPIWQSDO-VNBOLVCZSA-N |
| External Database Links |
| nHA(Number of hydrogen bond acceptors) | 11 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 26 |
| nRing(Number of rings) | 7 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 11 |
| nRig(Number of rigid bonds) | 32 |
| Flexibility | 0.812 |
| Stereo Centers(Number of stereocenters) | 13 |
| TPSA(Topological polar surface area) | 122.22 |
| logS(The logarithm of aqueous solubility value) | -3.954 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 8.386 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.702 |
| Quantitative Estimate of Drug-likeness | 0.08 |
| Synthetic accessibility score | 7.28 |
| Natural Product-likeness score | 2.121 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.198 |
| MDCK Permeability | 7.39E-06 |
| Pgp-substrate | 0.55 |
| HIA(human intestinal absorption) | 0.008 |
| F20%(20% Oral Bioavailability) | 0.995 |
| F30%(30% Oral Bioavailability) | 0.952 |
| PPB(Plasma protein binding) | 97.57% |
| VD(Volume Distribution) | 2.55 |
| BBB Penetration(Blood brain barrier penetration) | 0.024 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 2.34% |
| CYP1A2 inhibitor | 0.012 |
| CYP1A2 substrate | 0.618 |
| CYP2C19 inhibitor | 0.049 |
| CYP2C19 substrate | 0.65 |
| CYP2C9 inhibitor | 0.114 |
| CYP2C9 substrate | 0.058 |
| CYP2D6 inhibitor | 0.964 |
| CYP2D6 substrate | 0.314 |
| CYP3A4 inhibitor | 0.962 |
| CYP3A4 substrate | 0.249 |
| CL(The clearance of a drug) | 8.084 |
| T1/2 | 0.028 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.867 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.123 |
| IGC50 | 5.998 |
| LC50FM | 6.856 |
| LC50DM | 7.848 |
| NR-AR(Androgen receptor) | 0.048 |
| NR-AR-LBD(Androgen receptor) | 0.013 |
| NR-Aromatase | 0.791 |
| NR-ER(Estrogen receptor) | 0.057 |
| NR-ER-LBD(Estrogen receptor) | 0.03 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.68 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.26 |
| hERG Blockers | 0.996 |
| H-HT(The human hepatotoxicity) | 0.493 |
| DILI(Drug-induced liver injury) | 0.395 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 |
| Respiratory Toxicity | 0.959 |
| AMES Toxicity | 0.009 |
| Carcinogencity | 0.008 |
| SR-ARE(Antioxidant Response Element) | 0.119 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.353 |
| SR-p53 | 0.943 |