Di-O-Acetylendiandrin A
PubChem CID: 16756781
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| Compound Synonyms | di-O-acetylendiandrin A, CHEMBL228655, (4-((1R,2R,3S,4S)-2-(4-acetyloxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl)-2-methoxyphenyl) acetate, [4-[(1R,2R,3S,4S)-2-(4-acetyloxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenyl] acetate, BDBM50216280 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P04150 |
| Iupac Name | [4-[(1R,2R,3S,4S)-2-(4-acetyloxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenyl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT249 |
| Xlogp | 4.5 |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOWJIFKFNBEVKN-NHCASCSRSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.245 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.601 |
| Compound Name | Di-O-Acetylendiandrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0192884000000015 |
| Inchi | InChI=1S/C24H28O6/c1-13-14(2)24(18-8-10-20(30-16(4)26)22(12-18)28-6)23(13)17-7-9-19(29-15(3)25)21(11-17)27-5/h7-14,23-24H,1-6H3/t13-,14-,23-,24-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2)OC(=O)C)OC)C3=CC(=C(C=C3)OC(=O)C)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Endiandra Anthropophagorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all