Dihydrobaicalin
PubChem CID: 14135325
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| Compound Synonyms | Dihydrobaicalin, 56226-98-3, CHEMBL467197, (2S,3S,4S,5R,6S)-6-[[(2S)-5,6-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(((2S)-5,6-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, BDBM50250625, DA-52542, E80584 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P34969 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[[(2S)-5,6-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT1785 |
| Xlogp | 0.8 |
| Molecular Formula | C21H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVNUGBQJLDGZKE-XDZPIWCFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.971 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.183 |
| Compound Name | Dihydrobaicalin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1563560000000006 |
| Inchi | InChI=1S/C21H20O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-5,7,10,16-19,21,23-27H,6H2,(H,28,29)/t10-,16-,17-,18+,19-,21+/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all