1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: ec9e5537-88be-48e1-8f08-2910cb8fc1db
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• InChI: InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21)
• InChI Key: FNOAGICHBKKJLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.8716	87.16%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8706	87.06%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8360	83.60%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4705	47.05%
P-glycoprotein inhibitior	-	0.8134	81.34%
P-glycoprotein substrate	-	0.8491	84.91%
CYP3A4 substrate	+	0.5680	56.80%
CYP2C9 substrate	+	0.5824	58.24%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.7371	73.71%
CYP2C9 inhibition	-	0.9401	94.01%
CYP2C19 inhibition	-	0.9699	96.99%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.8724	87.24%
CYP inhibitory promiscuity	-	0.9794	97.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7432	74.32%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.7298	72.98%
Skin irritation	+	0.5820	58.20%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4847	48.47%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6483	64.83%
skin sensitisation	-	0.8068	80.68%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4620	46.20%
Acute Oral Toxicity (c)	III	0.7938	79.38%
Estrogen receptor binding	-	0.5468	54.68%
Androgen receptor binding	-	0.5512	55.12%
Thyroid receptor binding	+	0.5767	57.67%
Glucocorticoid receptor binding	+	0.6301	63.01%
Aromatase binding	-	0.6570	65.70%
PPAR gamma	-	0.7084	70.84%
Honey bee toxicity	-	0.9220	92.20%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9921	99.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.11%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.77%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.39%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.16%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.37%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.99%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.68%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	81.92%	92.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.90%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.00%	94.33%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 162890138
• LOTUS: LTS0145659
• wikiData: Q104998409