Nelumboside
PubChem CID: 11968794
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nelumboside, CHEBI:190023, (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid, (2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 303.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]O)[C@@H]O[C@@H]6C=O)O))))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from leaves of fennel (Foeniculum vulgare). Quercetin 3-[glucosyl-(1->?)-glucuronide] is found in herbs and spices and bilberry. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O18 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFPZGZUMXXMVEL-UBSYNHCDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.448 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 0.008 |
| Synonyms | 3,3',4',5,7-Pentahydroxyflavone 3-O-[b-D-glucopyranosyl-(1->?)-b-D-glucuronopyranoside], Nelumboside, Quercetin 3-[glucosyl-(1->?)-glucuronide], Quercetin 3-O-[b-D-glucopyranosyl-(1->?)-b-D-glucuronopyranoside], (2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate, nelumboside, quercetin-3-glucoglucuronide(nelumboside) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Nelumboside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.128 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 640.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.2703801111111144 |
| Inchi | InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-3-O-glucuronides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cosmos Bipinnatus (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all