Hispidulin 7-neohesperidoside
PubChem CID: 44258449
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| Compound Synonyms | Hispidulin 7-neohesperidoside, Scutellarein 6-metnyl ether 7-neohesperidoside, LMPK12111135 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C28H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVGMINHJTDNOLV-GSXAJODKSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.631 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.301 |
| Compound Name | Hispidulin 7-neohesperidoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.764852637209306 |
| Inchi | InChI=1S/C28H32O15/c1-10-19(32)22(35)24(37)27(39-10)43-26-23(36)20(33)17(9-29)42-28(26)41-16-8-15-18(21(34)25(16)38-2)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19-20,22-24,26-30,32-37H,9H2,1-2H3/t10?,17?,19-,20+,22-,23-,24?,26?,27-,28+/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients