Nepetalactone, 4aa,7b, 7ab

Details

• Internal ID: 89095da6-dcb2-4796-b752-a1f24f15a9e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4aS,7R,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
• SMILES (Canonical): CC1CCC2C1C(=O)OC=C2C
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@H]1C(=O)OC=C2C
• 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+/m1/s1
• InChI Key: ZDKZHVNKFOXMND-VDAHYXPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.90

Synonyms

• ZDKZHVNKFOXMND-VDAHYXPESA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.35%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.99%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.25%	89.00%

Plants that contains it

• Nepeta elliptica
• Nepeta nuda

Cross-Links

• PubChem: 6431021
• LOTUS: LTS0100761
• wikiData: Q105372353