3-Acetyl-4abeta,5beta-dimethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-2-one

Details

• Internal ID: 4dda8ad8-7b27-456c-8102-2e3e140ebbc2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1CCCC2C1(C=C(C(=O)C2)C(=O)C)C
• SMILES (Isomeric): C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)C(=O)C)C
• InChI: InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m0/s1
• InChI Key: XNORMQKITMTNGH-DRCTWCGVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.20

Synonyms

• (4aR,5S,8aR)-3-Acetyl-4a,5,6,7,8,8a-hexahydro-4a,5-dimethyl-2(1H)-naphthalenone
• 3-Acetyl-4abeta,5beta-dimethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-2-one
• 348119-85-7

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.14%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.81%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	86.61%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.11%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.00%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.97%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.51%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.18%	93.03%

Plants that contains it

• Acacia paradoxa
• Adonis sutchuenensis
• Astragalus ernestii
• Berneuxia thibetica
• Bongardia chrysogonum
• Eragrostis curvula
• Fritillaria meleagris
• Isophysis tasmanica
• Ligularia kanaitzensis
• Ligularia lamarum
• Ligularia virgaurea
• Matricaria discoidea
• Metasequoia glyptostroboides
• Petasites japonicus
• Philenoptera laxiflora
• Plantago lundborgii
• Sideritis arborescens
• Solanum pseudoquina
• Triadica sebifera

Cross-Links

• PubChem: 10846585
• NPASS: NPC135468
• LOTUS: LTS0075302
• wikiData: Q105331855