Loquatoside
PubChem CID: 156269
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| Compound Synonyms | Loquatoside, 74046-15-4, 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-chromene-4,5,7-triol, alpha-L-Arabinopyranoside, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-4,5,7-trihydroxy-2H-1-benzopyran-3-yl, 2-(3,4-dihydroxyphenyl)-3-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)chromane-4,5,7-triol, DTXSID80995465, CHEBI:176124, 2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl pentopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Flavan-3-ols, Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | OcccO)ccc6)OCCC6O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-chromene-4,5,7-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O11 |
| Scaffold Graph Node Bond Level | c1ccc(C2Oc3ccccc3CC2OC2CCCCO2)cc1 |
| Inchi Key | YISJRMFABYGQSX-NUVGQASKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | loquatoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cOC |
| Compound Name | Loquatoside |
| Exact Mass | 438.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 438.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C20H22O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15-28H,6H2/t12-,15-,16?,17+,18?,19?,20-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=C(C=C(C=C3OC2C4=CC(=C(C=C4)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 Eriobotrya Japonica (Plant) Rel Props:Reference:ISBN:9788185042084