Platanoside
PubChem CID: 6451113
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| Compound Synonyms | Platanoside, 133740-25-7, [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 4H-1-Benzopyran-4-one, 3-((6-deoxy-2,3-bis-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, CHEMBL1075910, Kaempferol 3-O-alpha-L-(2,3-di-trans-p-coumaroyl-rhamnopyranoside), AKOS040762717, CS-0204074, [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyl-tetrahydropyran-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 4H-1-Benzopyran-4-one, 3-[[6-deoxy-2,3-bis-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-.alpha.-L-mannopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Description | Kaempferol 3-o-alpha-l-(2,3-di-trans-p-coumaroyl-rhamnopyranoside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-o-alpha-l-(2,3-di-trans-p-coumaroyl-rhamnopyranoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-alpha-l-(2,3-di-trans-p-coumaroyl-rhamnopyranoside) can be found in coriander, which makes kaempferol 3-o-alpha-l-(2,3-di-trans-p-coumaroyl-rhamnopyranoside) a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 5.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C39H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKZIBACORRUGAC-FIFPDCARSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.272 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.97 |
| Synonyms | (2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, Kaempferol 3-O-a-L-(2,3-di-trans-p-coumaroyl-rhamnopyranoside), Kaempferol 3-O-α-L-(2,3-di-trans-p-coumaroyl-rhamnopyranoside) |
| Compound Name | Platanoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 724.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.299103596226417 |
| Inchi | InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20-,33-,36+,38+,39-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Platanus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all