Linarionoside A
PubChem CID: 11068789
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| Compound Synonyms | Linarionoside A, 160169-57-3, (2R,3R,4S,5S,6R)-2-((1R)-4-((3R)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID301317055 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJRMJTIXXKZFGB-DGJKUZGGSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.207 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.707 |
| Compound Name | Linarionoside A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9106388000000005 |
| Inchi | InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients