2-Methyl-3-glucosyloxy-5-isopropyl phenol
PubChem CID: 129829285
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| Compound Synonyms | 2-methyl-3-glucosyloxy-5-isopropyl phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | OC[C@H]OCOcccccc6C))O)))CC)C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-2-methyl-5-propan-2-ylphenoxy)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O7 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | KKDBPBRQLCHZDX-IWQYDBTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-methyl-3-glucosyloxy-5-isopropyl phenol, 2-methyl-3-glucosyloxy-5-isopropylphenol |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC(C)OC |
| Compound Name | 2-Methyl-3-glucosyloxy-5-isopropyl phenol |
| Exact Mass | 328.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.36 |
| 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/C16H24O7/c1-7(2)9-4-10(18)8(3)11(5-9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16?/m1/s1 |
| Smiles | CC1=C(C=C(C=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:ISBN:9788185042138