Quercetin 3-gentiobioside-7-glucoside
PubChem CID: 44259170
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| Compound Synonyms | Quercetin 3-gentiobioside-7-glucoside, LMPK12112121 |
|---|---|
| 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)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]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[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 |
| 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 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O22 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | YPWUHQOSVLBEID-SJWSLBSPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | quercetin-3-gentiobioside-7-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Quercetin 3-gentiobioside-7-glucoside |
| 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(39)23(43)26(46)31(52-15)49-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(50-32-27(47)24(44)20(40)16(7-35)53-32)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15?,16?,17?,19-,20+,21-,23+,24+,25?,26?,27?,28?,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[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 Tribulus Terrestris (Plant) Rel Props:Reference:ISBN:9780896038776