| Ingredient Name | (1S,4S,5R,13S,14R,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| Pubchem CID | 73554059 |
| Iupac name | (1S,4S,5R,13S,14R,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.7 |
| Isomeric smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@]([C@H]5C=CC4([C@@H]2[C@H]1C)OC3=O)(CCC(C6(C)C)O)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20?,21-,22?,23-,26+,27-,28+,29+,30?/m1/s1 |
| InChIKey | UVBLDLGZDSGCSN-QZTVGPKHSA-N |
| External Database Links |
| nHA(Number of hydrogen bond acceptors) | 3 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 6 |
| MaxRing(Number of atoms in the biggest ring) | 19 |
| nHet(Number of heteroatoms) | 3 |
| nRig(Number of rigid bonds) | 30 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 11 |
| TPSA(Topological polar surface area) | 46.53 |
| logS(The logarithm of aqueous solubility value) | -5.557 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.905 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.843 |
| Quantitative Estimate of Drug-likeness | 0.334 |
| Synthetic accessibility score | 6.407 |
| Natural Product-likeness score | 3.486 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.256 |
| MDCK Permeability | 1.91E-05 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.017 |
| F20%(20% Oral Bioavailability) | 0.936 |
| F30%(30% Oral Bioavailability) | 0.993 |
| PPB(Plasma protein binding) | 95.37% |
| VD(Volume Distribution) | 0.833 |
| BBB Penetration(Blood brain barrier penetration) | 0.059 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 3.35% |
| CYP1A2 inhibitor | 0.017 |
| CYP1A2 substrate | 0.565 |
| CYP2C19 inhibitor | 0.083 |
| CYP2C19 substrate | 0.935 |
| CYP2C9 inhibitor | 0.258 |
| CYP2C9 substrate | 0.066 |
| CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.29 |
| CYP3A4 inhibitor | 0.863 |
| CYP3A4 substrate | 0.725 |
| CL(The clearance of a drug) | 15.421 |
| T1/2 | 0.021 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.979 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.766 |
| IGC50 | 5.152 |
| LC50FM | 6.46 |
| LC50DM | 6.927 |
| NR-AR(Androgen receptor) | 0.076 |
| NR-AR-LBD(Androgen receptor) | 0.668 |
| NR-Aromatase | 0.876 |
| NR-ER(Estrogen receptor) | 0.625 |
| NR-ER-LBD(Estrogen receptor) | 0.88 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.031 |
| Acute Toxicity Rule | 3 |
| Rat Oral Acute Toxicity | 0.291 |
| hERG Blockers | 0.094 |
| H-HT(The human hepatotoxicity) | 0.492 |
| DILI(Drug-induced liver injury) | 0.021 |
| Eye Corrosion | 0.004 |
| Eye Irritation | 0.027 |
| Respiratory Toxicity | 0.97 |
| AMES Toxicity | 0.007 |
| Carcinogencity | 0.04 |
| SR-ARE(Antioxidant Response Element) | 0.706 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.448 |
| SR-p53 | 0.86 |