Ikonnikoside I
PubChem CID: 10183148
Connections displayed (default: 10).
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| Compound Synonyms | IKONNIKOSIDE I, CHEMBL512609, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, BDBM50250624, 7-glucuronyloxy-5,6,2''-trihydroxyflavone |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P34969 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT1785 |
| Xlogp | 0.8 |
| Molecular Formula | C21H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARCCSELFQKSKDR-ZFORQUDYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.736 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.112 |
| Compound Name | Ikonnikoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7762384787878793 |
| Inchi | InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 |
| Smiles | C1=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)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Garcinia Lateriflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Polyscias Scutellaria (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Albida (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Altissima (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Amoena (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Balcalensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Scutellaria Epilobifolia (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Scutellaria Hypericifolia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Scutellaria Likiangensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Scutellaria Orientalis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
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FOUND_INto/from Scutellaria Przewalskii (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Scutellaria Rehderiana (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Scutellaria Scandens (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Scutellaria Seleriana (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Scutellaria Sieberi (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Reference: