Acacetin 7-glucurono-(1a2)-glucuronide
PubChem CID: 11968442
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| Compound Synonyms | DTXSID201296608, Acacetin 7-glucurono-(1a2)-glucuronide, 29617-68-3 |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C28H28O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNGIOHRDWMHQEK-BBKSNKDASA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -3.512 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.494 |
| Compound Name | Acacetin 7-glucurono-(1a2)-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.133 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.133 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 636.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.622404911111113 |
| Inchi | InChI=1S/C28H28O17/c1-40-10-4-2-9(3-5-10)14-8-13(30)16-12(29)6-11(7-15(16)42-14)41-28-24(20(34)19(33)23(44-28)26(38)39)45-27-21(35)17(31)18(32)22(43-27)25(36)37/h2-8,17-24,27-29,31-35H,1H3,(H,36,37)(H,38,39)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients