1-Methyl-6-methylidene-4-oxatricyclo[9.3.0.03,7]tetradec-11-ene-5,9-dione

Details

• Internal ID: 89168ff6-6fa8-4ccc-90be-b09ae36a458d
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 1-methyl-6-methylidene-4-oxatricyclo[9.3.0.03,7]tetradec-11-ene-5,9-dione
• SMILES (Canonical): CC12CCC=C1CC(=O)CC3C(C2)OC(=O)C3=C
• SMILES (Isomeric): CC12CCC=C1CC(=O)CC3C(C2)OC(=O)C3=C
• InChI: InChI=1S/C15H18O3/c1-9-12-7-11(16)6-10-4-3-5-15(10,2)8-13(12)18-14(9)17/h4,12-13H,1,3,5-8H2,2H3
• InChI Key: UARTZADUMKNODM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.56
• 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	+	0.9954	99.54%
Caco-2	+	0.8694	86.94%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6651	66.51%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9070	90.70%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8973	89.73%
P-glycoprotein inhibitior	-	0.8065	80.65%
P-glycoprotein substrate	-	0.8484	84.84%
CYP3A4 substrate	+	0.5749	57.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.8438	84.38%
CYP2C9 inhibition	-	0.9224	92.24%
CYP2C19 inhibition	-	0.7327	73.27%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	+	0.8126	81.26%
CYP2C8 inhibition	-	0.5923	59.23%
CYP inhibitory promiscuity	-	0.9415	94.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5280	52.80%
Eye corrosion	-	0.9516	95.16%
Eye irritation	-	0.5961	59.61%
Skin irritation	+	0.5707	57.07%
Skin corrosion	-	0.8574	85.74%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3971	39.71%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6080	60.80%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.6961	69.61%
Estrogen receptor binding	-	0.6660	66.60%
Androgen receptor binding	-	0.5807	58.07%
Thyroid receptor binding	-	0.7345	73.45%
Glucocorticoid receptor binding	-	0.5229	52.29%
Aromatase binding	-	0.6813	68.13%
PPAR gamma	-	0.7096	70.96%
Honey bee toxicity	-	0.7182	71.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9926	99.26%

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	96.34%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.32%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.06%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.41%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.32%	96.00%
CHEMBL299	P17252	Protein kinase C alpha	81.33%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.20%	94.45%

Plants that contains it

• Ursinia eckloniana

Cross-Links

• PubChem: 162880002
• LOTUS: LTS0014645
• wikiData: Q105269006