6-Ethenyl-6,13,13-trimethyl-2,10-dioxatetracyclo[7.7.0.01,12.04,9]hexadec-4-ene-3,11-dione

Details

• Internal ID: 4429a875-be95-40bb-918c-f7c8ae987731
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 6-ethenyl-6,13,13-trimethyl-2,10-dioxatetracyclo[7.7.0.01,12.04,9]hexadec-4-ene-3,11-dione
• InChI: InChI=1S/C19H24O4/c1-5-17(4)9-10-18-12(11-17)14(20)22-19(18)8-6-7-16(2,3)13(19)15(21)23-18/h5,11,13H,1,6-10H2,2-4H3
• InChI Key: BRMDWWCONUOABG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7256	72.56%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8591	85.91%
OATP1B3 inhibitior	-	0.2291	22.91%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.5372	53.72%
P-glycoprotein inhibitior	-	0.7421	74.21%
P-glycoprotein substrate	-	0.8499	84.99%
CYP3A4 substrate	+	0.5949	59.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8867	88.67%
CYP3A4 inhibition	-	0.7326	73.26%
CYP2C9 inhibition	-	0.8236	82.36%
CYP2C19 inhibition	-	0.8417	84.17%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.7085	70.85%
CYP2C8 inhibition	-	0.6344	63.44%
CYP inhibitory promiscuity	-	0.9234	92.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4799	47.99%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.8771	87.71%
Skin irritation	-	0.5300	53.00%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5693	56.93%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6953	69.53%
skin sensitisation	-	0.7328	73.28%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5784	57.84%
Acute Oral Toxicity (c)	III	0.6289	62.89%
Estrogen receptor binding	+	0.7777	77.77%
Androgen receptor binding	+	0.7192	71.92%
Thyroid receptor binding	+	0.5754	57.54%
Glucocorticoid receptor binding	-	0.4717	47.17%
Aromatase binding	-	0.4830	48.30%
PPAR gamma	+	0.5581	55.81%
Honey bee toxicity	-	0.8006	80.06%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.86%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.07%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	86.40%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.39%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.38%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.66%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.43%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.75%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.64%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.49%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.47%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162856084
• LOTUS: LTS0084474
• wikiData: Q103816955