| Ingredient Name | Stachyurin |
| Pubchem CID | 157395 |
| Iupac name | [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Molecular Formula | C41H28O26 |
| Molecular Weight | 936.6 |
| Isomeric smiles | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| InChI | InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2 |
| InChIKey | MMQXBTULXAEKQE-UHFFFAOYSA-N |
| External Database Links | TCMSID: 8863 |
| nHA(Number of hydrogen bond acceptors) | 26 |
| nHD(Number of hydrogen bond donors) | 16 |
| nRot(Number of rotatable bonds) | 4 |
| nRing(Number of rings) | 9 |
| MaxRing(Number of atoms in the biggest ring) | 19 |
| nHet(Number of heteroatoms) | 26 |
| nRig(Number of rigid bonds) | 54 |
| Flexibility | 0.074 |
| Stereo Centers(Number of stereocenters) | 5 |
| TPSA(Topological polar surface area) | 455.18 |
| logS(The logarithm of aqueous solubility value) | -3.519 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.557 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.242 |
| Quantitative Estimate of Drug-likeness | 0.069 |
| Synthetic accessibility score | 6.861 |
| Natural Product-likeness score | 1.057 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -7.226 |
| MDCK Permeability | 3.99E-06 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 1 |
| F20%(20% Oral Bioavailability) | 0.99 |
| F30%(30% Oral Bioavailability) | 1 |
| PPB(Plasma protein binding) | 89.13% |
| VD(Volume Distribution) | 0.328 |
| BBB Penetration(Blood brain barrier penetration) | 0 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 58.07% |
| CYP1A2 inhibitor | 0.027 |
| CYP1A2 substrate | 0.003 |
| CYP2C19 inhibitor | 0.005 |
| CYP2C19 substrate | 0.016 |
| CYP2C9 inhibitor | 0.231 |
| CYP2C9 substrate | 0.012 |
| CYP2D6 inhibitor | 0 |
| CYP2D6 substrate | 0.051 |
| CYP3A4 inhibitor | 0.002 |
| CYP3A4 substrate | 0.002 |
| CL(The clearance of a drug) | 8.412 |
| T1/2 | 0.972 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.979 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.009 |
| IGC50 | 3.957 |
| LC50FM | 4.285 |
| LC50DM | 6.013 |
| NR-AR(Androgen receptor) | 0 |
| NR-AR-LBD(Androgen receptor) | 0.001 |
| NR-Aromatase | 0.14 |
| NR-ER(Estrogen receptor) | 0.644 |
| NR-ER-LBD(Estrogen receptor) | 0.96 |
| Skin Sensitization Rule | 8 |
| Skin Sensitization | 0.947 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0 |
| hERG Blockers | 0.016 |
| H-HT(The human hepatotoxicity) | 0.037 |
| DILI(Drug-induced liver injury) | 0.992 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.93 |
| Respiratory Toxicity | 0 |
| AMES Toxicity | 0.054 |
| Carcinogencity | 0.002 |
| SR-ARE(Antioxidant Response Element) | 0.062 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.087 |
| SR-p53 | 0.949 |