Uralenneoside
PubChem CID: 132594
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| Compound Synonyms | Uralenneoside, 143986-30-5, 1-O-Protocatechuyl-beta-xylose, [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate, beta-D-Xylopyranose, 1-(3,4-dihydroxybenzoate), DTXSID10932181, CHEBI:174719, 1-O-(3,4-Dihydroxybenzoyl)pentopyranose, 3,4-dihydroxybenzoyl beta-d-xylopyranoside, (2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydro-2H-pyran-2-yl 3,4-dihydroxybenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O[C@@H]CO[C@H][C@@H][C@H]6O))O))OC=O)cccccc6)O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWQASRWQZBVNEI-KLBPJQLPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.422 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.247 |
| Synonyms | uralenneoside |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | Uralenneoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 286.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.0086631999999998 |
| Inchi | InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2/t8-,9+,10-,12+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| 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 Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all