(3S,4S,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol
PubChem CID: 44256888
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| Compound Synonyms | DELPHIN, SCHEMBL318115, LMPK12010283 |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4S,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C27H31O17+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCTGXGVGJYACEI-XDBCTHHXSA-O |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.184 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.266 |
| Compound Name | (3S,4S,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 627.156 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 627.156 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 627.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.036664509090911 |
| Inchi | InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16?,17?,19-,20-,21+,22?,23?,24?,26-,27-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Commelina Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients