dimethyl (2S,4R)-2,4-dihydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]pentanedioate
PubChem CID: 90676613
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3263079 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | dimethyl (2S,4R)-2,4-dihydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]pentanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H20O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICIIHDQGIKEFTE-RGIROJJOSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.245 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.069 |
| Compound Name | dimethyl (2S,4R)-2,4-dihydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]pentanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.083 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9450198137931034 |
| Inchi | InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13+,19-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1)OC3=C(C2=O)C[C@H](S3)[C@](C[C@H](C(=O)OC)O)(C(=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pulicaria Undulata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all