| Ingredient Name | (4aS,6aR,6aS,6bR,8aS,9R,12aR,14bR)-10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Pubchem CID | 137795128 |
| Iupac name | (4aS,6aR,6aS,6bR,8aS,9R,12aR,14bR)-10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Molecular Formula | C41H66O12 |
| Molecular Weight | 751 |
| Isomeric smiles | CC1C(C(C(C(O1)OC2C(C(COC2OC3CC[C@]4([C@@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O |
| InChI | InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21?,23-,24?,25+,26-,27?,28?,29?,30?,31?,32?,33?,34?,37+,38+,39-,40-,41+/m1/s1 |
| InChIKey | KEOITPILCOILGM-IRDKCVQLSA-N |
| External Database Links | HERB2.0: HBIN015537 |
| nHA(Number of hydrogen bond acceptors) | 12 |
| nHD(Number of hydrogen bond donors) | 7 |
| nRot(Number of rotatable bonds) | 6 |
| nRing(Number of rings) | 7 |
| MaxRing(Number of atoms in the biggest ring) | 22 |
| nHet(Number of heteroatoms) | 12 |
| nRig(Number of rigid bonds) | 39 |
| Flexibility | 0.154 |
| Stereo Centers(Number of stereocenters) | 18 |
| TPSA(Topological polar surface area) | 195.6 |
| logS(The logarithm of aqueous solubility value) | -3.136 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.475 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.552 |
| Quantitative Estimate of Drug-likeness | 0.155 |
| Synthetic accessibility score | 5.779 |
| Natural Product-likeness score | 2.989 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.752 |
| MDCK Permeability | 2.01E-05 |
| Pgp-substrate | 0.002 |
| HIA(human intestinal absorption) | 0.875 |
| F20%(20% Oral Bioavailability) | 0.74 |
| F30%(30% Oral Bioavailability) | 0.966 |
| PPB(Plasma protein binding) | 82.69% |
| VD(Volume Distribution) | 0.423 |
| BBB Penetration(Blood brain barrier penetration) | 0.095 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 8.97% |
| CYP1A2 inhibitor | 0 |
| CYP1A2 substrate | 0.322 |
| CYP2C19 inhibitor | 0.001 |
| CYP2C19 substrate | 0.626 |
| CYP2C9 inhibitor | 0.001 |
| CYP2C9 substrate | 0.058 |
| CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.1 |
| CYP3A4 inhibitor | 0.092 |
| CYP3A4 substrate | 0.058 |
| CL(The clearance of a drug) | 0.883 |
| T1/2 | 0.118 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.91 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.239 |
| IGC50 | 4.807 |
| LC50FM | 6.2 |
| LC50DM | 5.824 |
| NR-AR(Androgen receptor) | 0.073 |
| NR-AR-LBD(Androgen receptor) | 0.641 |
| NR-Aromatase | 0.793 |
| NR-ER(Estrogen receptor) | 0.188 |
| NR-ER-LBD(Estrogen receptor) | 0.076 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.015 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.063 |
| hERG Blockers | 0.016 |
| H-HT(The human hepatotoxicity) | 0.233 |
| DILI(Drug-induced liver injury) | 0.016 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.005 |
| Respiratory Toxicity | 0.608 |
| AMES Toxicity | 0.145 |
| Carcinogencity | 0.094 |
| SR-ARE(Antioxidant Response Element) | 0.693 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.794 |
| SR-p53 | 0.917 |