3,7,12-Trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-11-en-8-one

Details

• Internal ID: 362d593f-b9c3-4b50-9775-6b5b068c2daa
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-11-en-8-one
• InChI: InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h9-10,12H,4-7H2,1-3H3
• InChI Key: LDNKOFLMUNZYIJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.60
• 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	+	0.9943	99.43%
Caco-2	+	0.9138	91.38%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5796	57.96%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8908	89.08%
OATP1B3 inhibitior	+	0.9767	97.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	-	0.8503	85.03%
P-glycoprotein inhibitior	-	0.8323	83.23%
P-glycoprotein substrate	-	0.8753	87.53%
CYP3A4 substrate	+	0.6063	60.63%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.8931	89.31%
CYP2C9 inhibition	-	0.8322	83.22%
CYP2C19 inhibition	-	0.8365	83.65%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	+	0.8076	80.76%
CYP2C8 inhibition	-	0.8419	84.19%
CYP inhibitory promiscuity	-	0.9267	92.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5078	50.78%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.8073	80.73%
Skin irritation	+	0.4909	49.09%
Skin corrosion	-	0.8912	89.12%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6028	60.28%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.6652	66.52%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6429	64.29%
Acute Oral Toxicity (c)	III	0.4361	43.61%
Estrogen receptor binding	-	0.5134	51.34%
Androgen receptor binding	+	0.6501	65.01%
Thyroid receptor binding	+	0.5827	58.27%
Glucocorticoid receptor binding	-	0.4892	48.92%
Aromatase binding	-	0.7069	70.69%
PPAR gamma	-	0.6096	60.96%
Honey bee toxicity	-	0.8132	81.32%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9762	97.62%

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	92.73%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.86%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.01%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.35%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.75%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.53%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	82.00%	91.49%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.71%	94.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.47%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.14%	89.00%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	80.79%	95.55%

Plants that contains it

• Artemisia frigida

Cross-Links

• PubChem: 101600409
• LOTUS: LTS0136380
• wikiData: Q105150285