3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 76317498
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| Compound Synonyms | CHEMBL3109437, 87562-18-3, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, DTXSID701113045, BDBM50446575, 3-[(6-Deoxy-I+/--L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O96394 |
| Iupac Name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCCFBKKDYQITFW-UFGFRKJLSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.402 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.239 |
| Compound Name | 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.186011278787879 |
| Inchi | InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-13(30-2)11(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Byrsonima Coccolobifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Drimys Winteri (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:npass_chem_all