| Ingredient Name | 2-[4,5-Dihydroxy-6-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Pubchem CID | 14580733 |
| Iupac name | 2-[4,5-dihydroxy-6-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Molecular Formula | C48H78O18 |
| Molecular Weight | 943.1 |
| Isomeric smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC67C5(CC(C8(C6CC(CC8)(C)C)CO7)O)C)C)C)COC9C(C(C(C(O9)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C48H78O18/c1-22-30(52)32(54)36(58)40(62-22)66-38-24(19-60-39-35(57)33(55)31(53)23(18-49)63-39)64-41(37(59)34(38)56)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3 |
| InChIKey | ZDKCXSMMRXSSDE-UHFFFAOYSA-N |
| External Database Links | TCMSID: 4532 |
| nHA(Number of hydrogen bond acceptors) | 18 |
| nHD(Number of hydrogen bond donors) | 11 |
| nRot(Number of rotatable bonds) | 9 |
| nRing(Number of rings) | 9 |
| MaxRing(Number of atoms in the biggest ring) | 19 |
| nHet(Number of heteroatoms) | 18 |
| nRig(Number of rigid bonds) | 47 |
| Flexibility | 0.191 |
| Stereo Centers(Number of stereocenters) | 26 |
| TPSA(Topological polar surface area) | 287.14 |
| logS(The logarithm of aqueous solubility value) | -2.331 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.308 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.464 |
| Quantitative Estimate of Drug-likeness | 0.104 |
| Synthetic accessibility score | 7.698 |
| Natural Product-likeness score | 2.694 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.704 |
| MDCK Permeability | 0.0001146 |
| Pgp-substrate | 0.02 |
| HIA(human intestinal absorption) | 0.994 |
| F20%(20% Oral Bioavailability) | 0.994 |
| F30%(30% Oral Bioavailability) | 0.994 |
| PPB(Plasma protein binding) | 49.47% |
| VD(Volume Distribution) | -0.011 |
| BBB Penetration(Blood brain barrier penetration) | 0.075 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 21.62% |
| CYP1A2 inhibitor | 0 |
| CYP1A2 substrate | 0.326 |
| CYP2C19 inhibitor | 0 |
| CYP2C19 substrate | 0.411 |
| CYP2C9 inhibitor | 0 |
| CYP2C9 substrate | 0.033 |
| CYP2D6 inhibitor | 0 |
| CYP2D6 substrate | 0.102 |
| CYP3A4 inhibitor | 0.041 |
| CYP3A4 substrate | 0.017 |
| CL(The clearance of a drug) | 0.509 |
| T1/2 | 0.029 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.955 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.384 |
| IGC50 | 4.936 |
| LC50FM | 6.056 |
| LC50DM | 5.934 |
| NR-AR(Androgen receptor) | 0 |
| NR-AR-LBD(Androgen receptor) | 0.06 |
| NR-Aromatase | 0.875 |
| NR-ER(Estrogen receptor) | 0.126 |
| NR-ER-LBD(Estrogen receptor) | 0.399 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.001 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.367 |
| hERG Blockers | 0.013 |
| H-HT(The human hepatotoxicity) | 0.165 |
| DILI(Drug-induced liver injury) | 0.004 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 |
| Respiratory Toxicity | 0.87 |
| AMES Toxicity | 0.094 |
| Carcinogencity | 0.024 |
| SR-ARE(Antioxidant Response Element) | 0.389 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.51 |
| SR-p53 | 0.69 |