Decaffeoyl-acteoside
PubChem CID: 13889681
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| Compound Synonyms | Decaffeoyl-acteoside, 2-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol, Dicaffeoylacteoside, NSC729651, NSC-729651 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OCCOCOCCcccccc6)O))O))))))))CCC6O))OCOCC)CCC6O))O))O)))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from Stachys sieboldii (Chinese artichoke). Verbasoside is found in root vegetables. |
| Scaffold Graph Node Level | C1CCC(CCOC2CC(OC3CCCCO3)CCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Carbohydrates and carbohydrate conjugates |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.9 |
| Superclass | Organooxygen compounds |
| Subclass | Glycosyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O12 |
| Scaffold Graph Node Bond Level | c1ccc(CCOC2CC(OC3CCCCO3)CCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DORPKYRPJIIARM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -0.796 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.574 |
| Synonyms | Decaffeoylverbascoside, Dicaffeoylacteoside, Verbasoside, decaffeoyl acteoside |
| Substituent Name | O-glycosyl compound, Disaccharide, Tyrosol derivative, 1,2-diphenol, Phenol, Benzenoid, Oxane, Monocyclic benzene moiety, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Alcohol, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC, cO |
| Compound Name | Decaffeoyl-acteoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -1.1869276000000013 |
| Inchi | InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O |
| Nring | 3.0 |
| 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 | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Stachys Affinis (Plant) Rel Props:Reference:ISBN:9788185042145