| Ingredient Name | (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid |
| Pubchem CID | 14355557 |
| Iupac name | 1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.7 |
| Isomeric smiles | CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1(C)O)C)C(=O)O |
| InChI | InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34) |
| InChIKey | JPGOJQJBPLCRQP-UHFFFAOYSA-N |
| External Database Links | TCMSID: 12282 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| nHD(Number of hydrogen bond donors) | 4 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 22 |
| nHet(Number of heteroatoms) | 5 |
| nRig(Number of rigid bonds) | 27 |
| Flexibility | 0.037 |
| Stereo Centers(Number of stereocenters) | 11 |
| TPSA(Topological polar surface area) | 97.99 |
| logS(The logarithm of aqueous solubility value) | -3.781 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.269 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.05 |
| Quantitative Estimate of Drug-likeness | 0.382 |
| Synthetic accessibility score | 5.089 |
| Natural Product-likeness score | 3.45 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.384 |
| MDCK Permeability | 2.19E-05 |
| Pgp-substrate | 0.002 |
| HIA(human intestinal absorption) | 0.115 |
| F20%(20% Oral Bioavailability) | 0.006 |
| F30%(30% Oral Bioavailability) | 0.106 |
| PPB(Plasma protein binding) | 92.83% |
| VD(Volume Distribution) | 0.726 |
| BBB Penetration(Blood brain barrier penetration) | 0.872 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 5.46% |
| CYP1A2 inhibitor | 0.002 |
| CYP1A2 substrate | 0.43 |
| CYP2C19 inhibitor | 0.006 |
| CYP2C19 substrate | 0.901 |
| CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.544 |
| CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.167 |
| CYP3A4 inhibitor | 0.111 |
| CYP3A4 substrate | 0.186 |
| CL(The clearance of a drug) | 3.347 |
| T1/2 | 0.032 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.959 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.466 |
| IGC50 | 4.877 |
| LC50FM | 6.013 |
| LC50DM | 5.772 |
| NR-AR(Androgen receptor) | 0.004 |
| NR-AR-LBD(Androgen receptor) | 0.01 |
| NR-Aromatase | 0.885 |
| NR-ER(Estrogen receptor) | 0.085 |
| NR-ER-LBD(Estrogen receptor) | 0.184 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.01 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.29 |
| hERG Blockers | 0 |
| H-HT(The human hepatotoxicity) | 0.193 |
| DILI(Drug-induced liver injury) | 0.012 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.06 |
| Respiratory Toxicity | 0.982 |
| AMES Toxicity | 0.032 |
| Carcinogencity | 0.025 |
| SR-ARE(Antioxidant Response Element) | 0.493 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.013 |
| SR-p53 | 0.593 |