tricin 7-O-neohesperidoside
PubChem CID: 102158614
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| Compound Synonyms | tricin 7-O-neohesperidoside, CHEBI:131777, 53766-40-8, 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]tricin, 7-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]tricin, 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, Tricin 7-neohesperidoside, 7-O-(alpha-L-Rhamnosyl-(1->2)-beta-D-glucosyl)tricin, 7-O-(alpha-L-Rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl)tricin, 7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one, DTXSID001309918 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C29H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIBMPOJXBGZIPQ-QWNFCSOYSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -3.086 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.078 |
| Compound Name | tricin 7-O-neohesperidoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8538761111111155 |
| Inchi | InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3/t10-,19+,21-,23+,24+,25-,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients