Menthoside
PubChem CID: 131752174
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| Compound Synonyms | Menthoside, CHEBI:191552, Apigenin 7-O-rutinoside 4'-O-caffeate, [4-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(C2CC(C)C3CCC(CC4CCCC(CCC5CCCCC5)C4)CC3C2)CC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=COcccccc6))ccc=O)cco6)cccc6O)))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O))))))))))))))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Mentha piperita (peppermint) leaves. Menthoside is found in peppermint and herbs and spices. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(C2CC(O)C3CCC(OC4CCCC(COC5CCCCO5)O4)CC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36O17 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)Oc1ccc(-c2cc(=O)c3ccc(OC4CCCC(COC5CCCCO5)O4)cc3o2)cc1 |
| Inchi Key | VFFCBWDFYBEZAX-YCRREMRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | Apigenin 7-O-rutinoside 4'-O-caffeate, Apigenin 7-rutinoside-4'-trans-caffeate, Menthoside, 4-{5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-2-yl}phenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, menthoside |
| Substituent Name | Flavonoid-7-o-glycoside, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Phenol ester, Benzopyran, Phenylpropene, Styrene, 1,2-diphenol, Pyranone, Phenol, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)OC, c/C=C/C(=O)Oc, c=O, cO, cOC(C)OC, coc |
| Compound Name | Menthoside |
| Kingdom | Organic compounds |
| Exact Mass | 740.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 740.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+ |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:ISBN:9788185042053