8,12-Dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one

Details

• Internal ID: f7d5e275-efbb-4f2d-b666-6714f3bb06a6
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one
• SMILES (Canonical): CC1CCC2C3C1CC=C(C3OC(=O)C2=C)C
• SMILES (Isomeric): CC1CCC2C3C1CC=C(C3OC(=O)C2=C)C
• InChI: InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,11-14H,3-4,6-7H2,1-2H3
• InChI Key: YNGRUBMFJCWPHB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• 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	+	0.9961	99.61%
Caco-2	+	0.8608	86.08%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.3873	38.73%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9215	92.15%
P-glycoprotein inhibitior	-	0.9083	90.83%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	+	0.5120	51.20%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.9040	90.40%
CYP2C19 inhibition	-	0.5384	53.84%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	+	0.6828	68.28%
CYP2C8 inhibition	-	0.7572	75.72%
CYP inhibitory promiscuity	-	0.7426	74.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6128	61.28%
Eye corrosion	-	0.9390	93.90%
Eye irritation	-	0.6904	69.04%
Skin irritation	-	0.5724	57.24%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4833	48.33%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	+	0.6106	61.06%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5993	59.93%
Acute Oral Toxicity (c)	III	0.6660	66.60%
Estrogen receptor binding	-	0.7777	77.77%
Androgen receptor binding	+	0.5490	54.90%
Thyroid receptor binding	-	0.6041	60.41%
Glucocorticoid receptor binding	-	0.6332	63.32%
Aromatase binding	-	0.8194	81.94%
PPAR gamma	-	0.6463	64.63%
Honey bee toxicity	-	0.8673	86.73%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9941	99.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.43%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.21%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.32%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.64%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.60%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.03%	94.73%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 163082953
• LOTUS: LTS0239249
• wikiData: Q105350930