nepetalactone cis-trans-form
PubChem CID: 161367
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| Compound Synonyms | 21651-62-7, Nepetalactone cis-trans-form, cis-trans-Nepetalactone, (+)-cis,trans-Nepetalactone, (4aS,7S,7aR)-Nepetalactone, NEPETALACTON, 4aalpha,7alpha,7aalpha-Nepetalactone, (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one, 4a, A,7, A,7a, A-Nepetalactone, Z,E-NEPETALACTONE, (+)-(4aS,7S,7aR)-Nepetalactone, UNII-7TM7PE24UW, 7TM7PE24UW, Nepetalactone, (+)-(4AS,7S,7AR)-, CHEBI:7518, 4a.alpha.,7.alpha.,7a.alpha.-Nepetalactone, DTXSID6075198, NEPETALACTONE CIS-TRANS-FORM [MI], Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aS,7S,7aR)-, (4aS)-5,6,7,7aalpha-tetrahydro-4,7alpha-dimethylcyclopenta[c]pyran-1(4aH)-one, Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aS,7S,7aR)-, Nepetalactone, cis-trans-, (4aS)-5,6,7,7aalpha-tetrahydro-4,7alpha-dimethylcyclopenta(c)pyran-1(4aH)-one, (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta(c)pyran-1-one, (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1(4aH)-one, SCHEMBL457427, DTXCID7036531, Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7.alpha.-dimethyl-, (+)-, ZDKZHVNKFOXMND-NBEYISGCSA-N, HY-129434A, LMPR0102070013, 4a alpha,7 alpha,7 alpha-Nepetalactone, DA-76101, MS-22907, PD166388, CS-0159481, C09791, G14228, Q414257, (4aS,7S,7aR)-4,7-dimethyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-one, Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7alpha-dimethyl-, (+)-, Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aS-(4aalpha,7alpha,7aalpha))- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDKZHVNKFOXMND-NBEYISGCSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.822 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.907 |
| Compound Name | nepetalactone cis-trans-form |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.073864 |
| Inchi | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients