[(2R,3R)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID: 15139424
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | COcccO[C@H]cccccc6))O)))))[C@H]C=O)c6cc%10)O))))OC=O)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | MXFVIYRBYOWKKJ-MSOLQXFVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-o-methylaromadendrin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, cC(C)=O, cO, cOC |
| Compound Name | [(2R,3R)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H16O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,17-18,20-21H,1-2H3/t17-,18+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Populus Alba (Plant) Rel Props:Reference:ISBN:9788185042084