[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate
PubChem CID: 11495846
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2)CC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@@H]O[C@H]Occcccc6O)))COC=O)cccccc6)O))O)))))))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC1CCC(OC2CCCCO2)CC1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O11 |
| Scaffold Graph Node Bond Level | O=C(OCc1ccc(OC2CCCCO2)cc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFOVLHFTNQGRLH-JNIAIEOXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.35 |
| Logs | -2.16 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.172 |
| Synonyms | odontoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO, cO[C@H](C)OC |
| Compound Name | [3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 438.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.4076386129032263 |
| Inchi | InChI=1S/C20H22O11/c21-7-15-16(25)17(26)18(27)20(31-15)30-14-4-1-9(5-13(14)24)8-29-19(28)10-2-3-11(22)12(23)6-10/h1-6,15-18,20-27H,7-8H2/t15-,16-,17+,18-,20-/m0/s1 |
| Smiles | C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Odontites Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all