(2S)-7-hydroxy-2-(3,4,8-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one
PubChem CID: 44589233
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| Compound Synonyms | CHEMBL458815, BDBM50274967, (2S)-3'',4'',7,8''-tetrahydroxy-2'',2''-dimethyl-2,6''-bichroman-4-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-7-hydroxy-2-(3,4,8-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKBIVADBUPGTKI-DMKPSLHHSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.188 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.063 |
| Compound Name | (2S)-7-hydroxy-2-(3,4,8-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.098301488888889 |
| Inchi | InChI=1S/C20H20O7/c1-20(2)19(25)17(24)12-5-9(6-14(23)18(12)27-20)15-8-13(22)11-4-3-10(21)7-16(11)26-15/h3-7,15,17,19,21,23-25H,8H2,1-2H3/t15-,17?,19?/m0/s1 |
| Smiles | CC1(C(C(C2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all