7-Methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

Details

• Internal ID: 141bc1ed-3bee-44f2-8376-c88a1f9c617d
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
• SMILES (Canonical): CC1CCC2C3C1CCC(=C)C3OC2=O
• SMILES (Isomeric): CC1CCC2C3C1CCC(=C)C3OC2=O
• InChI: InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3
• InChI Key: HTFVHPREQYPFTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.54
• 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	+	1.0000	100.00%
Caco-2	+	0.7537	75.37%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.5990	59.90%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9488	94.88%
P-glycoprotein inhibitior	-	0.9454	94.54%
P-glycoprotein substrate	-	0.9155	91.55%
CYP3A4 substrate	+	0.5220	52.20%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.6478	64.78%
CYP2C9 inhibition	-	0.8428	84.28%
CYP2C19 inhibition	+	0.8073	80.73%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	+	0.8592	85.92%
CYP2C8 inhibition	-	0.8184	81.84%
CYP inhibitory promiscuity	-	0.6231	62.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4934	49.34%
Eye corrosion	-	0.8593	85.93%
Eye irritation	+	0.6708	67.08%
Skin irritation	-	0.5702	57.02%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6081	60.81%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.6176	61.76%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6869	68.69%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	-	0.7608	76.08%
Androgen receptor binding	+	0.5273	52.73%
Thyroid receptor binding	-	0.6624	66.24%
Glucocorticoid receptor binding	-	0.6764	67.64%
Aromatase binding	-	0.8552	85.52%
PPAR gamma	-	0.8812	88.12%
Honey bee toxicity	-	0.8796	87.96%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.88%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.00%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.08%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.58%	99.23%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.68%	99.18%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	83.56%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.46%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.75%	91.11%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 163032065
• LOTUS: LTS0190498
• wikiData: Q105033421