(2S,3S,4R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 101603499
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C20H19O11+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZUBZVMZVWFBNE-ULLKRIBWSA-O |
| Fcsp3 | 0.25 |
| Logs | -3.455 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.376 |
| Compound Name | (2S,3S,4R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.093 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 435.093 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 435.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.400173683870968 |
| Inchi | InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17-,18+,20+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients