| Ingredient Name | 2-{[4,5-dihydroxy-2-({16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2Z)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
| Pubchem CID | 59806994 |
| Iupac name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Molecular Formula | C42H70O12 |
| Molecular Weight | 767 |
| Isomeric smiles | CC(=CC/C=C(/C)\C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C |
| InChI | InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11- |
| InChIKey | NJUXRKMKOFXMRX-JJFYIABZSA-N |
| External Database Links | SymMap: SMIT20727 |
| nHA(Number of hydrogen bond acceptors) | 12 |
| nHD(Number of hydrogen bond donors) | 8 |
| nRot(Number of rotatable bonds) | 9 |
| nRing(Number of rings) | 6 |
| MaxRing(Number of atoms in the biggest ring) | 17 |
| nHet(Number of heteroatoms) | 12 |
| nRig(Number of rigid bonds) | 34 |
| Flexibility | 0.265 |
| Stereo Centers(Number of stereocenters) | 19 |
| TPSA(Topological polar surface area) | 198.76 |
| logS(The logarithm of aqueous solubility value) | -3.523 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.356 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.747 |
| Quantitative Estimate of Drug-likeness | 0.126 |
| Synthetic accessibility score | 5.832 |
| Natural Product-likeness score | 2.613 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.307 |
| MDCK Permeability | 7.90E-05 |
| Pgp-substrate | 0.014 |
| HIA(human intestinal absorption) | 0.966 |
| F20%(20% Oral Bioavailability) | 0.414 |
| F30%(30% Oral Bioavailability) | 0.968 |
| PPB(Plasma protein binding) | 97.29% |
| VD(Volume Distribution) | 0.759 |
| BBB Penetration(Blood brain barrier penetration) | 0.052 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 4.76% |
| CYP1A2 inhibitor | 0 |
| CYP1A2 substrate | 0.091 |
| CYP2C19 inhibitor | 0.001 |
| CYP2C19 substrate | 0.472 |
| CYP2C9 inhibitor | 0.001 |
| CYP2C9 substrate | 0.099 |
| CYP2D6 inhibitor | 0 |
| CYP2D6 substrate | 0.132 |
| CYP3A4 inhibitor | 0.02 |
| CYP3A4 substrate | 0.073 |
| CL(The clearance of a drug) | 0.752 |
| T1/2 | 0.045 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.89 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.227 |
| IGC50 | 5.214 |
| LC50FM | 7.024 |
| LC50DM | 6.302 |
| NR-AR(Androgen receptor) | 0.001 |
| NR-AR-LBD(Androgen receptor) | 0.01 |
| NR-Aromatase | 0.638 |
| NR-ER(Estrogen receptor) | 0.235 |
| NR-ER-LBD(Estrogen receptor) | 0.53 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.015 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.251 |
| hERG Blockers | 0.014 |
| H-HT(The human hepatotoxicity) | 0.277 |
| DILI(Drug-induced liver injury) | 0.009 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 |
| Respiratory Toxicity | 0.933 |
| AMES Toxicity | 0.08 |
| Carcinogencity | 0.012 |
| SR-ARE(Antioxidant Response Element) | 0.134 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.027 |
| SR-p53 | 0.217 |