Hispidulin 7-glucuronide
PubChem CID: 5318059
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| Compound Synonyms | Hispidulin 7-glucuronide, 31105-76-7, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid, 6-O-Methylscutellarin, MEGxp0_001401, ACon1_000347, CHEBI:167839, DTXSID501345727, GBA10576, AKOS040735097, NCGC00169163-01, NS00097589, Hispidulin 7-glucuronide, >=95% (LC/MS-ELSD), BRD-K25199402-001-01-8 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVEZRDBRYNJUDQ-QSUZLTIMSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.113 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.597 |
| Compound Name | Hispidulin 7-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9883036941176475 |
| Inchi | InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cordia Elaeagnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euodia Lunu-Ankenda (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hexalobus Crispiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Marrubium Globosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ptelea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Uncaria Sessilifructus (Plant) Rel Props:Source_db:cmaup_ingredients