| Ingredient Name | (+)-Ganosporelactone B |
| Pubchem CID | 118705178 |
| Iupac name | (2'R,4'S,7'R,9'R,10'S,13'S,16'S,20'R)-10',16',20'-trihydroxy-2',3,7',9',13',17',17'-heptamethylspiro[oxolane-5,5'-pentacyclo[10.8.0.02,9.04,8.013,18]icos-1(12)-ene]-2,3',11'-trione |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.6 |
| Isomeric smiles | C[C@@H]1CC2(CC(C(=O)O2)C)[C@@H]3C1[C@]4([C@@H](C(=O)C5=C([C@@]4(C3=O)C)[C@@H](CC6[C@@]5(CC[C@@H](C6(C)C)O)C)O)O)C |
| InChI | InChI=1S/C30H42O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-18,21,24,31-32,35H,8-12H2,1-7H3/t13-,14?,15-,16?,17+,18?,21-,24-,27+,28+,29-,30?/m1/s1 |
| InChIKey | FLFQDUNKJSXJOT-MYBRARKDSA-N |
| External Database Links | HERB2.0: HBIN027328 |
| nHA(Number of hydrogen bond acceptors) | 7 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 6 |
| MaxRing(Number of atoms in the biggest ring) | 20 |
| nHet(Number of heteroatoms) | 7 |
| nRig(Number of rigid bonds) | 32 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 12 |
| TPSA(Topological polar surface area) | 121.13 |
| logS(The logarithm of aqueous solubility value) | -4.033 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.363 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.963 |
| Quantitative Estimate of Drug-likeness | 0.425 |
| Synthetic accessibility score | 6.151 |
| Natural Product-likeness score | 3.259 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.193 |
| MDCK Permeability | 1.71E-05 |
| Pgp-substrate | 0.955 |
| HIA(human intestinal absorption) | 0.005 |
| F20%(20% Oral Bioavailability) | 0.655 |
| F30%(30% Oral Bioavailability) | 0.958 |
| PPB(Plasma protein binding) | 66.21% |
| VD(Volume Distribution) | 0.575 |
| BBB Penetration(Blood brain barrier penetration) | 0.526 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 20.88% |
| CYP1A2 inhibitor | 0.004 |
| CYP1A2 substrate | 0.18 |
| CYP2C19 inhibitor | 0.014 |
| CYP2C19 substrate | 0.824 |
| CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.035 |
| CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.066 |
| CYP3A4 inhibitor | 0.565 |
| CYP3A4 substrate | 0.494 |
| CL(The clearance of a drug) | 7.6 |
| T1/2 | 0.111 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.964 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.981 |
| IGC50 | 4.557 |
| LC50FM | 6.343 |
| LC50DM | 7.892 |
| NR-AR(Androgen receptor) | 0.92 |
| NR-AR-LBD(Androgen receptor) | 0.907 |
| NR-Aromatase | 0.915 |
| NR-ER(Estrogen receptor) | 0.151 |
| NR-ER-LBD(Estrogen receptor) | 0.135 |
| Skin Sensitization Rule | 5 |
| Skin Sensitization | 0.346 |
| Acute Toxicity Rule | 6 |
| Rat Oral Acute Toxicity | 0.973 |
| hERG Blockers | 0.431 |
| H-HT(The human hepatotoxicity) | 0.5 |
| DILI(Drug-induced liver injury) | 0.132 |
| Eye Corrosion | 0.02 |
| Eye Irritation | 0.015 |
| Respiratory Toxicity | 0.979 |
| AMES Toxicity | 0.008 |
| Carcinogencity | 0.056 |
| SR-ARE(Antioxidant Response Element) | 0.635 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.745 |
| SR-p53 | 0.947 |