| Ingredient Name | Benzoylgomisin Q |
| Pubchem CID | 14605164 |
| Iupac name | [(8S,9S,10S)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Molecular Formula | C31H36O9 |
| Molecular Weight | 552.6 |
| Isomeric smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC |
| InChI | InChI=1S/C31H36O9/c1-17-14-19-15-21(34-3)25(36-5)27(38-7)23(19)24-20(16-22(35-4)26(37-6)28(24)39-8)29(31(17,2)33)40-30(32)18-12-10-9-11-13-18/h9-13,15-17,29,33H,14H2,1-8H3/t17-,29-,31-/m0/s1 |
| InChIKey | ZEMSHIOAFVYIFX-LLNVXLRBSA-N |
| External Database Links | HERB2.0: HBIN017816 SymMap: SMIT10162 TCM-ID: TCMC6179 TCMSP: 8963 |
| nHA(Number of hydrogen bond acceptors) | 9 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 9 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 16 |
| nHet(Number of heteroatoms) | 9 |
| nRig(Number of rigid bonds) | 25 |
| Flexibility | 0.36 |
| Stereo Centers(Number of stereocenters) | 3 |
| TPSA(Topological polar surface area) | 101.91 |
| logS(The logarithm of aqueous solubility value) | -5.203 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.539 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.325 |
| Quantitative Estimate of Drug-likeness | 0.376 |
| Synthetic accessibility score | 3.747 |
| Natural Product-likeness score | 1.354 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.69 |
| MDCK Permeability | 3.44E-05 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.006 |
| F20%(20% Oral Bioavailability) | 0.001 |
| F30%(30% Oral Bioavailability) | 0.025 |
| PPB(Plasma protein binding) | 69.88% |
| VD(Volume Distribution) | 0.464 |
| BBB Penetration(Blood brain barrier penetration) | 0.032 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 22.88% |
| CYP1A2 inhibitor | 0.053 |
| CYP1A2 substrate | 0.985 |
| CYP2C19 inhibitor | 0.817 |
| CYP2C19 substrate | 0.897 |
| CYP2C9 inhibitor | 0.72 |
| CYP2C9 substrate | 0.871 |
| CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.828 |
| CYP3A4 inhibitor | 0.833 |
| CYP3A4 substrate | 0.876 |
| CL(The clearance of a drug) | 6.794 |
| T1/2 | 0.09 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.853 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.041 |
| IGC50 | 4.478 |
| LC50FM | 7.155 |
| LC50DM | 7.325 |
| NR-AR(Androgen receptor) | 0.229 |
| NR-AR-LBD(Androgen receptor) | 0.038 |
| NR-Aromatase | 0.793 |
| NR-ER(Estrogen receptor) | 0.157 |
| NR-ER-LBD(Estrogen receptor) | 0.691 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.13 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.177 |
| hERG Blockers | 0.294 |
| H-HT(The human hepatotoxicity) | 0.056 |
| DILI(Drug-induced liver injury) | 0.736 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.144 |
| Respiratory Toxicity | 0.591 |
| AMES Toxicity | 0.042 |
| Carcinogencity | 0.028 |
| SR-ARE(Antioxidant Response Element) | 0.652 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.819 |
| SR-p53 | 0.97 |