| Ingredient Name | Kansuiphorin C |
| Pubchem CID | 10435206 |
| Iupac name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate |
| Molecular Formula | C29H34O6 |
| Molecular Weight | 478.6 |
| Isomeric smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C |
| InChI | InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(34-18(4)30)29(28,33)24(15)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1 |
| InChIKey | IDDLQFSLFADOOA-IMNYCCSCSA-N |
| External Database Links | ChEMBL: CHEMBL4278615 |
| nHA(Number of hydrogen bond acceptors) | 6 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 5 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 14 |
| nHet(Number of heteroatoms) | 6 |
| nRig(Number of rigid bonds) | 27 |
| Flexibility | 0.185 |
| Stereo Centers(Number of stereocenters) | 8 |
| TPSA(Topological polar surface area) | 89.9 |
| logS(The logarithm of aqueous solubility value) | -4.779 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.198 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.518 |
| Quantitative Estimate of Drug-likeness | 0.515 |
| Synthetic accessibility score | 5.859 |
| Natural Product-likeness score | 2.402 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.096 |
| MDCK Permeability | 2.42E-05 |
| Pgp-substrate | 0.761 |
| HIA(human intestinal absorption) | 0.011 |
| F20%(20% Oral Bioavailability) | 0.774 |
| F30%(30% Oral Bioavailability) | 0.557 |
| PPB(Plasma protein binding) | 87.50% |
| VD(Volume Distribution) | 2.556 |
| BBB Penetration(Blood brain barrier penetration) | 0.01 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 6.37% |
| CYP1A2 inhibitor | 0.182 |
| CYP1A2 substrate | 0.093 |
| CYP2C19 inhibitor | 0.457 |
| CYP2C19 substrate | 0.285 |
| CYP2C9 inhibitor | 0.884 |
| CYP2C9 substrate | 0.063 |
| CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.058 |
| CYP3A4 inhibitor | 0.764 |
| CYP3A4 substrate | 0.497 |
| CL(The clearance of a drug) | 7.671 |
| T1/2 | 0.235 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.956 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.505 |
| IGC50 | 4.962 |
| LC50FM | 8.441 |
| LC50DM | 8.449 |
| NR-AR(Androgen receptor) | 0.486 |
| NR-AR-LBD(Androgen receptor) | 0.236 |
| NR-Aromatase | 0.877 |
| NR-ER(Estrogen receptor) | 0.2 |
| NR-ER-LBD(Estrogen receptor) | 0.014 |
| Skin Sensitization Rule | 3 |
| Skin Sensitization | 0.4 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.88 |
| hERG Blockers | 0.06 |
| H-HT(The human hepatotoxicity) | 0.983 |
| DILI(Drug-induced liver injury) | 0.957 |
| Eye Corrosion | 0.28 |
| Eye Irritation | 0.287 |
| Respiratory Toxicity | 0.984 |
| AMES Toxicity | 0.088 |
| Carcinogencity | 0.025 |
| SR-ARE(Antioxidant Response Element) | 0.033 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.847 |
| SR-p53 | 0.919 |