5,10-Dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

Details

• Internal ID: 24c2da24-5e50-4574-a5ed-1d82d37a6016
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
• InChI: InChI=1S/C14H16O3/c1-7-8-3-4-9-13(2)10(15)5-6-14(9,13)11(8)17-12(7)16/h5-9,11H,3-4H2,1-2H3
• InChI Key: KKEMJECGJYQXLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6660	66.60%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6102	61.02%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9080	90.80%
P-glycoprotein inhibitior	-	0.9467	94.67%
P-glycoprotein substrate	-	0.8202	82.02%
CYP3A4 substrate	+	0.5872	58.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.7921	79.21%
CYP2C9 inhibition	-	0.8964	89.64%
CYP2C19 inhibition	-	0.8044	80.44%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.5549	55.49%
CYP2C8 inhibition	-	0.9254	92.54%
CYP inhibitory promiscuity	-	0.7953	79.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4789	47.89%
Eye corrosion	-	0.9656	96.56%
Eye irritation	-	0.8762	87.62%
Skin irritation	+	0.5116	51.16%
Skin corrosion	-	0.5910	59.10%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5407	54.07%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5805	58.05%
skin sensitisation	-	0.5926	59.26%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5667	56.67%
Acute Oral Toxicity (c)	III	0.5427	54.27%
Estrogen receptor binding	+	0.6733	67.33%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	-	0.5624	56.24%
Glucocorticoid receptor binding	-	0.5854	58.54%
Aromatase binding	-	0.6323	63.23%
PPAR gamma	-	0.6596	65.96%
Honey bee toxicity	-	0.8524	85.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9717	97.17%

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	93.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.27%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.07%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	86.12%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.25%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.24%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.18%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.64%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.37%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.59%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.50%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162916738
• LOTUS: LTS0022529
• wikiData: Q105142165