5,9-Dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Details

• Internal ID: 063013dd-186d-4872-a163-949f5d7949b0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)
• InChI Key: PMCAXNOWFFQTHM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• NCGC00347546-02
• 5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• NCGC00347546-02_C19H28O3_5,9-Dimethyl-14-oxotetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-5-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.7551	75.51%
Blood Brain Barrier	+	0.5580	55.80%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8279	82.79%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8820	88.20%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	+	0.6641	66.41%
P-glycoprotein inhibitior	-	0.7617	76.17%
P-glycoprotein substrate	-	0.8292	82.92%
CYP3A4 substrate	+	0.5930	59.30%
CYP2C9 substrate	+	0.5878	58.78%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.8785	87.85%
CYP2C19 inhibition	-	0.9251	92.51%
CYP2D6 inhibition	-	0.9666	96.66%
CYP1A2 inhibition	-	0.8781	87.81%
CYP2C8 inhibition	-	0.8659	86.59%
CYP inhibitory promiscuity	-	0.9882	98.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6081	60.81%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.7977	79.77%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8897	88.97%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5170	51.70%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7696	76.96%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8632	86.32%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6748	67.48%
Acute Oral Toxicity (c)	III	0.5197	51.97%
Estrogen receptor binding	+	0.8122	81.22%
Androgen receptor binding	+	0.5305	53.05%
Thyroid receptor binding	+	0.6210	62.10%
Glucocorticoid receptor binding	+	0.8332	83.32%
Aromatase binding	+	0.5592	55.92%
PPAR gamma	-	0.5912	59.12%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9843	98.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.80%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.99%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.61%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.50%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.64%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.56%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	81.02%	92.50%

Plants that contains it

• Xenophyllum ciliolatum

Cross-Links

• PubChem: 51136564
• LOTUS: LTS0146461
• wikiData: Q105211391