| Ingredient Name | (2S,3R,5R,9R,10R,13R,14S,16S,17R)-17-[(2R,3R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Pubchem CID | 44449996 |
| Iupac name | (2S,3R,5R,9R,10R,13R,14S,16S,17R)-17-[(2R,3R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Molecular Formula | C28H46O7 |
| Molecular Weight | 494.7 |
| Isomeric smiles | CC(C)C(C)C[C@H]([C@@](C)([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O |
| InChI | InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)24-22(32)13-28(35)17-10-19(29)18-11-20(30)21(31)12-25(18,4)16(17)7-8-26(24,28)5/h10,14-16,18,20-24,30-35H,7-9,11-13H2,1-6H3/t15?,16-,18-,20+,21-,22-,23+,24-,25+,26+,27-,28+/m0/s1 |
| InChIKey | RVRAYMBCPTYQKZ-UFOPSCFWSA-N |
| External Database Links | ChEMBL: CHEMBL411238 |
| nHA(Number of hydrogen bond acceptors) | 7 |
| nHD(Number of hydrogen bond donors) | 6 |
| nRot(Number of rotatable bonds) | 5 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 17 |
| nHet(Number of heteroatoms) | 7 |
| nRig(Number of rigid bonds) | 21 |
| Flexibility | 0.238 |
| Stereo Centers(Number of stereocenters) | 12 |
| TPSA(Topological polar surface area) | 138.45 |
| logS(The logarithm of aqueous solubility value) | -3.645 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.522 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.95 |
| Quantitative Estimate of Drug-likeness | 0.343 |
| Synthetic accessibility score | 5.421 |
| Natural Product-likeness score | 3.176 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.035 |
| MDCK Permeability | 1.52E-05 |
| Pgp-substrate | 0.994 |
| HIA(human intestinal absorption) | 0.043 |
| F20%(20% Oral Bioavailability) | 0.054 |
| F30%(30% Oral Bioavailability) | 0.724 |
| PPB(Plasma protein binding) | 89.63% |
| VD(Volume Distribution) | 0.736 |
| BBB Penetration(Blood brain barrier penetration) | 0.097 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 6.17% |
| CYP1A2 inhibitor | 0.004 |
| CYP1A2 substrate | 0.261 |
| CYP2C19 inhibitor | 0.011 |
| CYP2C19 substrate | 0.751 |
| CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.082 |
| CYP2D6 inhibitor | 0 |
| CYP2D6 substrate | 0.039 |
| CYP3A4 inhibitor | 0.546 |
| CYP3A4 substrate | 0.514 |
| CL(The clearance of a drug) | 2.288 |
| T1/2 | 0.344 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.88 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.979 |
| IGC50 | 4.528 |
| LC50FM | 6.239 |
| LC50DM | 6.37 |
| NR-AR(Androgen receptor) | 0.806 |
| NR-AR-LBD(Androgen receptor) | 0.108 |
| NR-Aromatase | 0.874 |
| NR-ER(Estrogen receptor) | 0.12 |
| NR-ER-LBD(Estrogen receptor) | 0.008 |
| Skin Sensitization Rule | 3 |
| Skin Sensitization | 0.335 |
| Acute Toxicity Rule | 3 |
| Rat Oral Acute Toxicity | 0.926 |
| hERG Blockers | 0.185 |
| H-HT(The human hepatotoxicity) | 0.456 |
| DILI(Drug-induced liver injury) | 0.031 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.039 |
| Respiratory Toxicity | 0.976 |
| AMES Toxicity | 0.037 |
| Carcinogencity | 0.021 |
| SR-ARE(Antioxidant Response Element) | 0.041 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.516 |
| SR-p53 | 0.649 |