Vitexin xyloside
PubChem CID: 5364006
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| Compound Synonyms | Vitexin xyloside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxymethyl]oxan-2-yl]chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxy-6-((3,4,5,6-tetrahydroxyoxan-2-yl)oxymethyl)oxan-2-yl)chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | Occcccc6))ccc=O)cco6)cccc6O)))O))COCCOCOCO)CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Description | Vitexin xyloside is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Vitexin xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vitexin xyloside can be found in sweet orange, which makes vitexin xyloside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxymethyl]oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCC(COC4CCCCO4)O3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPMTYZSEANLMKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.424 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.139 |
| Synonyms | vitexin xyloside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, COC(C)OC(C)O, c=O, cO, coc |
| Compound Name | Vitexin xyloside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -1.3944494878048805 |
| Inchi | InChI=1S/C26H28O15/c27-9-3-1-8(2-4-9)13-6-12(30)15-10(28)5-11(29)16(23(15)39-13)24-20(34)18(32)17(31)14(40-24)7-38-26-22(36)19(33)21(35)25(37)41-26/h1-6,14,17-22,24-29,31-37H,7H2 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC5C(C(C(C(O5)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Multiflorum (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all