Neopoucirin
PubChem CID: 85705
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isosakuranetin 7-O-rutinoside, Neopoucirin, 4'-Methoxy-5,7-dihydroxyflavanone-7-O-rutinoside, NS00053832, (S)-5,7-Dihydroxy-4'-methoxyflavanone-7-, A-rutinoside |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Description | From leaves of Monarda didyma (bergamot) and Citrus subspecies Didymin is found in many foods, some of which are citrus, tea, sweet orange, and grapefruit. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMCRQBAILCLJGU-UHFFFAOYSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.791 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 1.457 |
| Synonyms | (S)-5,7-Dihydroxy-4'-methoxyflavanone 7-O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside], 4'-Methoxy-5,7-dihydroxyflavanone-7-O-rutinoside, Didymin, Isosakuranetin 7-[rhamnosyl-(1->6)-glucoside], Isosakuranetin 7-O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside], Isosakuranetin 7-O-[a-L-rhamnosyl-(1->6)-b-D-glucoside], Isosakuranetin 7-O-[rhamnosyl-(1->6)-glucoside], Isosakuranetin 7-rutinoside, Neoponcirin |
| Substituent Name | Flavonoid-7-o-glycoside, Methoxyflavonoid skeleton, 4p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavanone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, 5-hydroxyflavonoid, Flavan, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Benzopyran, Chromane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Anisole, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Neopoucirin |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.859937771428574 |
| Inchi | InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 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 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients