Pironetin
PubChem CID: 6438891
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| Compound Synonyms | Pironetin, 151519-02-7, (2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one, PA 48153C, pa-48153c, 5-Ethyl-5,6-dihydro-6-(2-hydroxy-4-methoxy-3,5-dimethyl-7-nonenyl)-2H-pyran-2-one, (5R,6R)-5-Ethyl-5,6-dihydro-6-[(2R,3S,4R,5S,7E)-2-hydroxy-4-methoxy-3,5-dimethyl-7-nonen-1-yl]-2H-pyran-2-one, 2H-Pyran-2-one, 5-ethyl-5,6-dihydro-6-(2-hydroxy-4-methoxy-3,5-dimethyl-7-nonenyl)-, (5R-(5alpha,6alpha(2R*,3S*,4R*,5S*,7E)))-, (2R,3R)-3-ethyl-2-((E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl)-2,3-dihydropyran-6-one, (-)-Pironetin, SCHEMBL8940434, SCHEMBL8940436, CHEMBL1779811, CHEBI:189353, DTXSID601037185, BDBM50517653, AKOS040742423, DA-56903, HY-116446, CS-0065506, G13483 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a., Q9BUF5, Q9NY65 |
| Iupac Name | (2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIHGDBYGUWEHCV-FSEPSNHWSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.644 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.562 |
| Compound Name | Pironetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7902581999999994 |
| Inchi | InChI=1S/C19H32O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1 |
| Smiles | CC[C@@H]1C=CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]([C@@H](C)C/C=C/C)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Pectinata (Plant) Rel Props:Source_db:npass_chem_all