CID 44259167
PubChem CID: 44259167
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| Compound Synonyms | Quercetin 3-sophoroside-7-glucoside, LMPK12112118 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 365.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O22 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | MSUZWPXKWROYDK-OJMLKILZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | quercetin-3-sophoroside-7-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | CID 44259167 |
| Exact Mass | 788.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.201 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 788.7 |
| 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/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15?,16?,17?,19-,20-,21-,23+,24?,25?,26?,27-,30?,31-,32+,33+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O[C@H]6[C@@H](C([C@@H](C(O6)CO)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 Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788185042084