rhamnetin-3-O-neohesperidoside
PubChem CID: 5487094
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| Compound Synonyms | Rhamnetin-3-O-neohesperidoside, Rhamnetin-O(3)-neohesperidoside, 101330-77-2, 3-[(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one, DTXSID60143861, 4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-, 3-((2S,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one, DTXCID7066352, 4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D -glucopyranosyl)oxy)-2-(3,4-d |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | CO[C@@H]O[C@H]Occoccc6=O))cO)ccc6)OC))))))))cccccc6)O))O))))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O16 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | BDQAVVLZKLFTIK-KCYUVNIVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | rhamnetin-3-o-neohesperidoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, c=O, cO, cOC, cO[C@H](C)O[C@H](C)OC, coc |
| Compound Name | rhamnetin-3-O-neohesperidoside |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O16/c1-9-17(32)19(34)21(36)26(40-9)43-25-20(35)22(37)27(44-28(25)39-3)42-24-18(33)16-14(31)7-11(38-2)8-15(16)41-23(24)10-4-5-12(29)13(30)6-10/h4-9,17,19-22,25-32,34-37H,1-3H3/t9-,17-,19+,20-,21+,22-,25+,26-,27-,28+/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]2OC)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Trifoliata (Plant) Rel Props:Reference:ISBN:9788185042053