Sarracenin
PubChem CID: 427877
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| Compound Synonyms | SARRACENIN, 59653-37-1, methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate, DTXSID60330214, 2,5-Methano-4H,5H-pyrano[2,3-d]-1,3- dioxin-6-carboxylic acid,4a,8a-dihydro-4-methyl-,methyl ester,(2R,4S,4aS,5S,8aR)-, Methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo(5.3.1.0,)undec-5-ene-6-carboxylic acid, Methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.0,]undec-5-ene-6-carboxylic acid, CHEMBL1982244, DTXCID70281309, CHEBI:228906, JCA65337, NSC224069, NSC-224069, DA-69666, E80753, METHYL 9-METHYL-2,4,10-TRIOXATRICYCLO[5.3.1.0(3),?]UNDEC-5-ENE-6-CARBOXYLATE, 2,5H-pyrano[2,3-d]-1,3-dioxin-6-carboxylic acid, 4a,8a-dihydro-4-methyl-, methyl ester, (2.alpha.,4.beta.,4a.beta.,5.alpha.,8a.beta.)-(-)- |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C11H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGBCGMGBGAHJIT-UHFFFAOYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -1.397 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.028 |
| Compound Name | Sarracenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6083135999999998 |
| Inchi | InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3 |
| Smiles | CC1C2C3CC(O1)OC2OC=C3C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all