Nepetalactone
PubChem CID: 92770
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| Compound Synonyms | Nepetalactone, 490-10-8, cis,trans-Nepetalactone, MD(sub 1) 84, cis-trans Nepetalactone, trans-Nepetalactone, MDI 84, NEPETALACTON, Cyclopenta(c)pyran-1-(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, Nepetalactone, 4aa,7a,7ab, 4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one, 5,6,7,7a-Tetrahydro-4,7-dimethyl-cyclopenta(c)pyran-1(4ah)-one, 4,7-Dimethyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1(4ah)-one, Nepetalactone, cis-trans-, 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, starbld0009034, SCHEMBL4996253, (4?S,7S,7?R)-Nepetalactone, DTXSID80862022, Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7.alpha.-dimethyl-, (+)-, SAA25715, Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, AKOS040753248, FN74295, Cyclopentanecarboxylic acid, 2-(2-hydroxy-1-methylvinyl)-5-methyl-, delta-lactone (6CI,7CI), PD166389, NS00127147, Cyclopentanecarboxylic acid, 2-(2-hydroxy-1-methylvinyl)-5-methyl-, delta-lactone, Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, [4aS-(4a.alpha.,7.alpha.,7a.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CCCCCC5C=O)OC=C6C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of catnip from the catmint plant Nepeta cataria. (5S,8S,9R)-Nepetalactone is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1OCCC2CCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1OC=CC2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDKZHVNKFOXMND-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -1.924 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.378 |
| Synonyms | Cis-nepetalactone, cis-trans-Nepetalactone, Cis,cis-nepetalactone, Nepetalactone, 4aa,7a,7ab, trans-cis-Nepetalactone, trans-Nepetalactone, (4AS,7S,7ar)-nepetalactone, Nepetalactone, (4ar-(4aalpha,7beta,7aalpha))-isomer, Nepetalactone, (4aalpha,7alpha,7abeta)-isomer, Nepetalactone, (2) nepetalactone, (4) nepetalactone, (5) nepetalactone, epinepetalactone, nepetalactone, nepetalactone n1, nepetalactone n2 |
| Esol Class | Soluble |
| Functional Groups | CC1=COC(=O)CC1 |
| Compound Name | Nepetalactone |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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 |
| Smiles | CC1CCC2C1C(=O)OC=C2C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Terpene lactones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Melissa Axillaris (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700564 - 3. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nepeta Govaniana (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643479 - 6. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643479 - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788172363093