| Ingredient Name | Methyl 2,3-dihydroxyurs-12-en-28-oate |
| Pubchem CID | 621722 |
| Iupac name | methyl 10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.7 |
| Isomeric smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)OC |
| InChI | InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3 |
| InChIKey | BRZWXKGDPAZBLF-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN034942 TCMSID: 12315 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 22 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 27 |
| Flexibility | 0.074 |
| Stereo Centers(Number of stereocenters) | 11 |
| TPSA(Topological polar surface area) | 66.76 |
| logS(The logarithm of aqueous solubility value) | -5.33 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.734 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 5.334 |
| Quantitative Estimate of Drug-likeness | 0.345 |
| Synthetic accessibility score | 4.927 |
| Natural Product-likeness score | 3.171 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.963 |
| MDCK Permeability | 1.85E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.016 |
| F20%(20% Oral Bioavailability) | 0.027 |
| F30%(30% Oral Bioavailability) | 0.789 |
| PPB(Plasma protein binding) | 98.33% |
| VD(Volume Distribution) | 1.159 |
| BBB Penetration(Blood brain barrier penetration) | 0.674 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 2.61% |
| CYP1A2 inhibitor | 0.008 |
| CYP1A2 substrate | 0.502 |
| CYP2C19 inhibitor | 0.043 |
| CYP2C19 substrate | 0.956 |
| CYP2C9 inhibitor | 0.124 |
| CYP2C9 substrate | 0.188 |
| CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.434 |
| CYP3A4 inhibitor | 0.372 |
| CYP3A4 substrate | 0.738 |
| CL(The clearance of a drug) | 16.87 |
| T1/2 | 0.012 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.926 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.492 |
| IGC50 | 5.098 |
| LC50FM | 6.084 |
| LC50DM | 6.524 |
| NR-AR(Androgen receptor) | 0.007 |
| NR-AR-LBD(Androgen receptor) | 0.01 |
| NR-Aromatase | 0.779 |
| NR-ER(Estrogen receptor) | 0.107 |
| NR-ER-LBD(Estrogen receptor) | 0.801 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.008 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.307 |
| hERG Blockers | 0.003 |
| H-HT(The human hepatotoxicity) | 0.237 |
| DILI(Drug-induced liver injury) | 0.021 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.016 |
| Respiratory Toxicity | 0.956 |
| AMES Toxicity | 0.024 |
| Carcinogencity | 0.027 |
| SR-ARE(Antioxidant Response Element) | 0.126 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.018 |
| SR-p53 | 0.154 |