[(2S,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID: 26368956
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| Compound Synonyms | CHEMBL3109444, BDBM50446570 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O96394 |
| Iupac Name | [(2S,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNNMLZRGKMWAMG-LOSJGSFVSA-N |
| Fcsp3 | 0.28 |
| Logs | -5.305 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.185 |
| Compound Name | [(2S,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 514.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.759421800000002 |
| Inchi | InChI=1S/C25H22O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10,24-25H,1-5H3/t24-,25+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](OC2=C(C1=O)C(=CC(=C2)OC(=O)C)OC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Byrsonima Coccolobifolia (Plant) Rel Props:Source_db:cmaup_ingredients