(2S,3R,4S,5R,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5315869
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OCCcccccc6)O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O8 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | QOGCASCQGJEYDO-MBJXGIAVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cimidahurine |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5R,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| Gi Absorption | False |
| 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/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11+,12+,13-,14-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18794781 - 2. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16176901 - 3. Outgoing r'ship
FOUND_INto/from Cimicifuga Foetida (Plant) Rel Props:Source_db:npass_chem_all