| Ingredient Name | Centaureidin |
| Pubchem CID | 5315773 |
| Iupac name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one |
| Molecular Formula | C18H16O8 |
| Molecular Weight | 360.3 |
| Isomeric smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O |
| InChI | InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 |
| InChIKey | BZXULYMZYPRZOG-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN020080 HIT2: C1224 TCMSuite: 58620 ChEMBL: CHEMBL77552 |
| nHA(Number of hydrogen bond acceptors) | 8 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 4 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 8 |
| nRig(Number of rigid bonds) | 18 |
| Flexibility | 0.222 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 118.59 |
| logS(The logarithm of aqueous solubility value) | -3.806 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.667 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.409 |
| Quantitative Estimate of Drug-likeness | 0.65 |
| Synthetic accessibility score | 2.561 |
| Natural Product-likeness score | 1.424 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.956 |
| MDCK Permeability | 1.41E-05 |
| Pgp-substrate | 0.002 |
| HIA(human intestinal absorption) | 0.039 |
| F20%(20% Oral Bioavailability) | 0.004 |
| F30%(30% Oral Bioavailability) | 0.002 |
| PPB(Plasma protein binding) | 90.92% |
| VD(Volume Distribution) | 0.74 |
| BBB Penetration(Blood brain barrier penetration) | 0.004 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 17.46% |
| CYP1A2 inhibitor | 0.883 |
| CYP1A2 substrate | 0.964 |
| CYP2C19 inhibitor | 0.201 |
| CYP2C19 substrate | 0.071 |
| CYP2C9 inhibitor | 0.724 |
| CYP2C9 substrate | 0.814 |
| CYP2D6 inhibitor | 0.356 |
| CYP2D6 substrate | 0.463 |
| CYP3A4 inhibitor | 0.472 |
| CYP3A4 substrate | 0.208 |
| CL(The clearance of a drug) | 4.237 |
| T1/2 | 0.851 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.932 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.12 |
| IGC50 | 3.847 |
| LC50FM | 4.878 |
| LC50DM | 6.256 |
| NR-AR(Androgen receptor) | 0.027 |
| NR-AR-LBD(Androgen receptor) | 0.153 |
| NR-Aromatase | 0.878 |
| NR-ER(Estrogen receptor) | 0.597 |
| NR-ER-LBD(Estrogen receptor) | 0.803 |
| Skin Sensitization Rule | 7 |
| Skin Sensitization | 0.472 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.2 |
| hERG Blockers | 0.071 |
| H-HT(The human hepatotoxicity) | 0.082 |
| DILI(Drug-induced liver injury) | 0.97 |
| Eye Corrosion | 0.004 |
| Eye Irritation | 0.893 |
| Respiratory Toxicity | 0.203 |
| AMES Toxicity | 0.522 |
| Carcinogencity | 0.032 |
| SR-ARE(Antioxidant Response Element) | 0.802 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.872 |
| SR-p53 | 0.95 |