[(2S,3S)-5,7-diacetyloxy-2-(3,4-dihydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID: 76317499
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| Compound Synonyms | CHEMBL3109443, BDBM50446567 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| 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-dihydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJVADJFNDQYSQR-LEWJYISDSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.617 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.185 |
| Compound Name | [(2S,3S)-5,7-diacetyloxy-2-(3,4-dihydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0824146129032277 |
| Inchi | InChI=1S/C21H18O10/c1-9(22)28-13-7-16(29-10(2)23)18-17(8-13)31-20(21(19(18)27)30-11(3)24)12-4-5-14(25)15(26)6-12/h4-8,20-21,25-26H,1-3H3/t20-,21+/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)O)O |
| 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