Isorhamnetin 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside]
PubChem CID: 44259395
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| Compound Synonyms | Isorhamnetin 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside], Quercetin 3'-methyl ether 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside], LMPK12112381 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 334.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,4S,5S)-4,5-dihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H42O21 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | CEELAVSPTLYCHG-PFWXSPLASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | isorhamnetin-3-o-(6-o-rhamnosyl-glucoside) |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Isorhamnetin 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside] |
| Exact Mass | 786.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 786.7 |
| 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 |
| Inchi | InChI=1S/C34H42O21/c1-10-20(39)24(43)28(47)33(50-10)55-31-26(45)22(41)18(9-49-32-27(46)25(44)21(40)17(8-35)52-32)53-34(31)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t10?,17?,18?,20-,21+,22+,24?,25-,26-,27?,28-,31?,32+,33-,34-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO[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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075