12-Ethenyl-1,7,7,12-tetramethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-ene-4,13-dione

Details

• Internal ID: d2a82fb1-0dc9-46e4-b4b6-5b9ef9d2c466
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 12-ethenyl-1,7,7,12-tetramethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-ene-4,13-dione
• InChI: InChI=1S/C19H26O3/c1-6-18(4)10-12-7-8-17(2,3)16-13(9-15(21)22-16)19(12,5)11-14(18)20/h6,9,12,16H,1,7-8,10-11H2,2-5H3
• InChI Key: XGSHVHUXGRNZTJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• 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	+	0.9947	99.47%
Caco-2	+	0.6575	65.75%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7191	71.91%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.8887	88.87%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.8990	89.90%
P-glycoprotein inhibitior	-	0.8581	85.81%
P-glycoprotein substrate	-	0.8542	85.42%
CYP3A4 substrate	+	0.6118	61.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9062	90.62%
CYP3A4 inhibition	-	0.7933	79.33%
CYP2C9 inhibition	-	0.8533	85.33%
CYP2C19 inhibition	-	0.7118	71.18%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	+	0.5869	58.69%
CYP2C8 inhibition	-	0.6997	69.97%
CYP inhibitory promiscuity	-	0.9033	90.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5949	59.49%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.8919	89.19%
Skin irritation	+	0.5344	53.44%
Skin corrosion	-	0.8814	88.14%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7741	77.41%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.5450	54.50%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6673	66.73%
Acute Oral Toxicity (c)	III	0.6228	62.28%
Estrogen receptor binding	+	0.5268	52.68%
Androgen receptor binding	+	0.5338	53.38%
Thyroid receptor binding	+	0.5613	56.13%
Glucocorticoid receptor binding	+	0.6485	64.85%
Aromatase binding	+	0.6772	67.72%
PPAR gamma	-	0.6340	63.40%
Honey bee toxicity	-	0.8001	80.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9975	99.75%

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	92.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.65%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.37%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.17%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	82.18%	91.49%
CHEMBL4530	P00488	Coagulation factor XIII	81.72%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.68%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.80%	93.40%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.27%	93.00%

Plants that contains it

• Petalostigma pubescens

Cross-Links

• PubChem: 73239195
• LOTUS: LTS0142930
• wikiData: Q105327783