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

Details

• Internal ID: 45419d3d-7b5f-4b5a-8dec-317d03a12659
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one
• SMILES (Canonical): CC1CCC2C(C(=O)OC3C2C1CC=C3C)C
• SMILES (Isomeric): CC1CCC2C(C(=O)OC3C2C1CC=C3C)C
• InChI: InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,10-14H,4,6-7H2,1-3H3
• InChI Key: VCBQFQQHNFVJQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.18
• 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	+	0.9957	99.57%
Caco-2	+	0.9095	90.95%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4034	40.34%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8851	88.51%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.8841	88.41%
CYP3A4 substrate	+	0.5094	50.94%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.7673	76.73%
CYP2C9 inhibition	-	0.8936	89.36%
CYP2C19 inhibition	-	0.5316	53.16%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	+	0.6761	67.61%
CYP2C8 inhibition	-	0.9170	91.70%
CYP inhibitory promiscuity	-	0.7836	78.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.8295	82.95%
Skin irritation	+	0.5067	50.67%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4427	44.27%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.5392	53.92%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5635	56.35%
Acute Oral Toxicity (c)	III	0.6477	64.77%
Estrogen receptor binding	-	0.7985	79.85%
Androgen receptor binding	+	0.5406	54.06%
Thyroid receptor binding	-	0.7061	70.61%
Glucocorticoid receptor binding	-	0.7566	75.66%
Aromatase binding	-	0.8985	89.85%
PPAR gamma	-	0.7729	77.29%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9887	98.87%

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	93.51%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.57%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.93%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.20%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.82%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.47%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 73815680
• LOTUS: LTS0019112
• wikiData: Q105283600