Excoecarioside A
PubChem CID: 11661058
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| Compound Synonyms | Excoecarioside A, (4S,5R)-4-[(3S)-3-hydroxybutyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one, (4S,5R)-4-((3S)-3-hydroxybutyl)-3,5-dimethyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)cyclohex-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,5R)-4-[(3S)-3-hydroxybutyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C19H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPPHJASYLFNAQG-BWTDVPNDSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -1.496 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.578 |
| Compound Name | Excoecarioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2068334000000007 |
| Inchi | InChI=1S/C19H32O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,11,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t11-,13-,14+,15+,16-,17+,18+,19-/m0/s1 |
| Smiles | CC1=CC(=O)C[C@@]([C@H]1CC[C@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients