(2R,4S)-2,4-dihydroxy-4-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]-5-methoxy-5-oxopentanoic acid
PubChem CID: 90676612
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3263077 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,4S)-2,4-dihydroxy-4-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]-5-methoxy-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C18H18O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROHDJYQMXQAIJT-GDAOTKPNSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.524 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.414 |
| Compound Name | (2R,4S)-2,4-dihydroxy-4-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]-5-methoxy-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.067 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.725265714285715 |
| Inchi | InChI=1S/C18H18O9S/c1-7-3-9(19)13-11(4-7)27-16-8(14(13)21)5-12(28-16)18(25,17(24)26-2)6-10(20)15(22)23/h3-4,10,12,19-20,25H,5-6H2,1-2H3,(H,22,23)/t10-,12+,18-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1)OC3=C(C2=O)C[C@H](S3)[C@](C[C@H](C(=O)O)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