(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione

Details

• Internal ID: e466cdf9-43e3-4394-8970-15df2b5ed48a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
• InChI: InChI=1S/C20H26O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h10,14,17H,1,5-9,11H2,2-4H3/b13-10+/t14-,17-/m0/s1
• InChI Key: YKYLWLYNDKXVIF-VOORUYIGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.29
• 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	+	0.9954	99.54%
Caco-2	+	0.7093	70.93%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7051	70.51%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.8569	85.69%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.5068	50.68%
P-glycoprotein inhibitior	-	0.6538	65.38%
P-glycoprotein substrate	-	0.8073	80.73%
CYP3A4 substrate	+	0.5993	59.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8969	89.69%
CYP3A4 inhibition	-	0.8079	80.79%
CYP2C9 inhibition	-	0.8350	83.50%
CYP2C19 inhibition	-	0.6433	64.33%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.5660	56.60%
CYP2C8 inhibition	-	0.7081	70.81%
CYP inhibitory promiscuity	-	0.9161	91.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5841	58.41%
Eye corrosion	-	0.9676	96.76%
Eye irritation	-	0.8390	83.90%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9009	90.09%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8477	84.77%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.5103	51.03%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6865	68.65%
Acute Oral Toxicity (c)	III	0.7457	74.57%
Estrogen receptor binding	+	0.5711	57.11%
Androgen receptor binding	-	0.5291	52.91%
Thyroid receptor binding	-	0.5988	59.88%
Glucocorticoid receptor binding	+	0.8205	82.05%
Aromatase binding	+	0.5935	59.35%
PPAR gamma	+	0.7199	71.99%
Honey bee toxicity	-	0.8126	81.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	94.79%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.43%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.55%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.90%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.17%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.01%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.69%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.61%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	80.97%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863048
• LOTUS: LTS0237244
• wikiData: Q105349972