Transilin
PubChem CID: 15595751
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| Compound Synonyms | Transilin, CHEBI:67937, 3-O-methylquercetin-7-O-beta-D-glucopyranoside, CHEMBL260805, HY-N11800, 26931-68-0, CS-0851631, G89059, Q23804606, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P80457 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKXBGSZMRNJAST-UKWZQOBBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.033 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.503 |
| Compound Name | Transilin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8936524941176476 |
| Inchi | InChI=1S/C22H22O12/c1-31-21-17(28)15-12(26)5-9(32-22-19(30)18(29)16(27)14(7-23)34-22)6-13(15)33-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1 |
| Smiles | COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepisorus Contortus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all