| Ingredient Name | (E,6R)-6-[(3S,10S,13R,14R,17R)-3-Hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal |
| Pubchem CID | 102004904 |
| Iupac name | (E,6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.7 |
| Isomeric smiles | C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25?,26+,28-,29-,30+/m1/s1 |
| InChIKey | RMOSHOXMAZYZOK-SAXMSOSVSA-N |
| External Database Links | HERB2.0: HBIN033629 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 5 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 17 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 22 |
| Flexibility | 0.227 |
| Stereo Centers(Number of stereocenters) | 7 |
| TPSA(Topological polar surface area) | 37.3 |
| logS(The logarithm of aqueous solubility value) | -5.915 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 6.39 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 5.247 |
| Quantitative Estimate of Drug-likeness | 0.358 |
| Synthetic accessibility score | 4.91 |
| Natural Product-likeness score | 3.578 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.876 |
| MDCK Permeability | 2.24E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.007 |
| F20%(20% Oral Bioavailability) | 0.109 |
| F30%(30% Oral Bioavailability) | 0.402 |
| PPB(Plasma protein binding) | 97.67% |
| VD(Volume Distribution) | 1.773 |
| BBB Penetration(Blood brain barrier penetration) | 0.075 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 1.67% |
| CYP1A2 inhibitor | 0.043 |
| CYP1A2 substrate | 0.467 |
| CYP2C19 inhibitor | 0.322 |
| CYP2C19 substrate | 0.956 |
| CYP2C9 inhibitor | 0.489 |
| CYP2C9 substrate | 0.728 |
| CYP2D6 inhibitor | 0.218 |
| CYP2D6 substrate | 0.854 |
| CYP3A4 inhibitor | 0.856 |
| CYP3A4 substrate | 0.784 |
| CL(The clearance of a drug) | 4.667 |
| T1/2 | 0.063 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.875 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.907 |
| IGC50 | 5.005 |
| LC50FM | 5.998 |
| LC50DM | 6.33 |
| NR-AR(Androgen receptor) | 0.025 |
| NR-AR-LBD(Androgen receptor) | 0.747 |
| NR-Aromatase | 0.574 |
| NR-ER(Estrogen receptor) | 0.139 |
| NR-ER-LBD(Estrogen receptor) | 0.479 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.973 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.104 |
| hERG Blockers | 0.534 |
| H-HT(The human hepatotoxicity) | 0.562 |
| DILI(Drug-induced liver injury) | 0.007 |
| Eye Corrosion | 0.867 |
| Eye Irritation | 0.23 |
| Respiratory Toxicity | 0.973 |
| AMES Toxicity | 0.008 |
| Carcinogencity | 0.358 |
| SR-ARE(Antioxidant Response Element) | 0.508 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.11 |
| SR-p53 | 0.466 |