| Ingredient Name | [(1R,2S,6R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Pubchem CID | 131676058 |
| Iupac name | [(1R,2S,6R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Molecular Formula | C34H44O9 |
| Molecular Weight | 596.7 |
| Isomeric smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3C2[C@]1([C@H]([C@]4([C@@H]3OC5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C |
| InChI | InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22?,23-,24-,25+,28-,29?,30-,32-,33+,34-/m1/s1 |
| InChIKey | CJHBVBNPNXOWBA-KTLKVUSGSA-N |
| External Database Links | HERB2.0: HBIN042837 |
| nHA(Number of hydrogen bond acceptors) | 9 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 9 |
| nRing(Number of rings) | 6 |
| MaxRing(Number of atoms in the biggest ring) | 17 |
| nHet(Number of heteroatoms) | 9 |
| nRig(Number of rigid bonds) | 31 |
| Flexibility | 0.29 |
| Stereo Centers(Number of stereocenters) | 11 |
| TPSA(Topological polar surface area) | 110.5 |
| logS(The logarithm of aqueous solubility value) | -5.39 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.921 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.564 |
| Quantitative Estimate of Drug-likeness | 0.187 |
| Synthetic accessibility score | 5.565 |
| Natural Product-likeness score | 3.278 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.029 |
| MDCK Permeability | 4.78E-05 |
| Pgp-substrate | 0.981 |
| HIA(human intestinal absorption) | 0.008 |
| F20%(20% Oral Bioavailability) | 0.039 |
| F30%(30% Oral Bioavailability) | 0.689 |
| PPB(Plasma protein binding) | 95.96% |
| VD(Volume Distribution) | 2.831 |
| BBB Penetration(Blood brain barrier penetration) | 0.125 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 7.74% |
| CYP1A2 inhibitor | 0.02 |
| CYP1A2 substrate | 0.115 |
| CYP2C19 inhibitor | 0.307 |
| CYP2C19 substrate | 0.409 |
| CYP2C9 inhibitor | 0.701 |
| CYP2C9 substrate | 0.022 |
| CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.103 |
| CYP3A4 inhibitor | 0.855 |
| CYP3A4 substrate | 0.768 |
| CL(The clearance of a drug) | 8.516 |
| T1/2 | 0.311 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.773 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.977 |
| IGC50 | 5.327 |
| LC50FM | 8.32 |
| LC50DM | 7.493 |
| NR-AR(Androgen receptor) | 0.405 |
| NR-AR-LBD(Androgen receptor) | 0.287 |
| NR-Aromatase | 0.711 |
| NR-ER(Estrogen receptor) | 0.313 |
| NR-ER-LBD(Estrogen receptor) | 0.21 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.058 |
| Acute Toxicity Rule | 4 |
| Rat Oral Acute Toxicity | 0.921 |
| hERG Blockers | 0.15 |
| H-HT(The human hepatotoxicity) | 0.736 |
| DILI(Drug-induced liver injury) | 0.859 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.029 |
| Respiratory Toxicity | 0.946 |
| AMES Toxicity | 0.014 |
| Carcinogencity | 0.032 |
| SR-ARE(Antioxidant Response Element) | 0.62 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.821 |
| SR-p53 | 0.974 |