Methylarbutin
PubChem CID: 80131
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| Compound Synonyms | Methylarbutin, 6032-32-2, 4-Methoxyphenyl beta-D-Glucopyranoside, p-Methoxyphenyl b-D-glucoside, methylarbutoside, UNII-F9MW5FU0XH, F9MW5FU0XH, METHYLARBUTIN [MI], 4-Methoxyphenyl b-D-glucopyranoside, .beta.-D-Glucopyranoside, 4-methoxyphenyl, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol, p-Methoxyphenyl beta-D-glucoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol, beta-D-Glucopyranoside, 4-methoxyphenyl, P-METHOXYPHENYL .BETA.-D-GLUCOSIDE, 4-METHOXYPHENYL .BETA.-D-GLUCOSIDE, P-METHOXYPHENYL .BETA.-D-GLUCOSIDE, (-)-, MFCD06797143, 4-Methoxyphenyl-beta-D-glucopyranoside, 4-Methoxyphenylglucoside, p-Methoxyphenyl beta-D-glucopyranoside, SCHEMBL4187272, CHEBI:81207, DTXSID501032087, 4-Methoxyphenyl ?-D-glucopyranoside, 4-Methoxyphenyl, A-D-Glucopyranoside, AKOS015919128, beta-D-Glucopyranoside,4-methoxyphenyl, CS-W010020, HY-W009304, MM07132, 4-METHOXYPHENYL BETA-D-GLUCOSIDE, 4-Methoxyphenyl beta, -D-Glucopyranoside, 4-Methoxyphenyl beta-D-glucopyranoside, 97%, M1631, NS00094489, C17599, T72687, P-METHOXYPHENYL BETA-D-GLUCOSIDE, (-)-, Q27155152 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))OC)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O7 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | SIXFVXJMCGPTRB-UJPOAAIJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl-arbutin, methylarbutin |
| Esol Class | Very soluble |
| Functional Groups | CO, cOC, cO[C@@H](C)OC |
| Compound Name | Methylarbutin |
| Exact Mass | 286.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Arbutus Unedo (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Viburnum Opulus (Plant) Rel Props:Reference:ISBN:9780387706375