Peruvianoside III
PubChem CID: 44259287
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| Compound Synonyms | Peruvianoside III, Quercetin 3-glucosyl-(1->2)-[rhamnosyl-(1->6)-galactoside], CHEBI:190087, LMPK12112243, 2-(3,4-dihydroxyphenyl)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]OC[C@@H]OC[C@@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O21 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNMUPTOJETVJCW-MADLQKIRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-o-beta-d-glucopyranside-rutin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Peruvianoside III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.206 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.075963659259264 |
| Inchi | InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9?,16?,17?,19-,20+,21-,23?,24-,25-,26-,27?,30?,31+,32-,33-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)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 Solanum Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all