Fumotonaringin
PubChem CID: 42607924
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| Compound Synonyms | Fumotonaringin, Naringenin 7-rhamnosyl-(1->2)-(4-O-methylglucoside), 5,7,4'-Trihydroxyflavanone 7-rhamnosyl-(1->2)-(4-O-methylglucoside), LMPK12140261 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-hydroxy-7-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C28H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGZGBQHYQFWJHN-YPZHRIJRSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -4.149 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.15 |
| Compound Name | Fumotonaringin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9922377714285737 |
| Inchi | InChI=1S/C28H34O14/c1-11-21(33)22(34)23(35)27(38-11)42-26-24(36)25(37-2)19(10-29)41-28(26)39-14-7-15(31)20-16(32)9-17(40-18(20)8-14)12-3-5-13(30)6-4-12/h3-8,11,17,19,21-31,33-36H,9-10H2,1-2H3/t11?,17?,19?,21-,22?,23-,24-,25+,26?,27-,28+/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)OC)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients