Pinocembrin 7-O-neohesperidoside
PubChem CID: 42607855
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| Compound Synonyms | Pinocembrin 7-O-neohesperidoside, LMPK12140136 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVPBNPUZWAOBQX-HRPQILJZSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.487 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.344 |
| Compound Name | Pinocembrin 7-O-neohesperidoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1157480000000026 |
| Inchi | InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11?,16-,18?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients