2-Ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadeca-9,12-dien-4-one

Details

• Internal ID: 0159863a-f8e1-4666-a283-add32c9e2641
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadeca-9,12-dien-4-one
• SMILES (Canonical): CCC1C2CC3C(C2C=CCC=CCCCCC(=O)O1)O3
• SMILES (Isomeric): CCC1C2CC3C(C2C=CCC=CCCCCC(=O)O1)O3
• InChI: InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3
• InChI Key: GZNRNQVZDUCYFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.79
• 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	+	0.7899	78.99%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.5108	51.08%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8465	84.65%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4857	48.57%
P-glycoprotein inhibitior	-	0.6962	69.62%
P-glycoprotein substrate	-	0.8573	85.73%
CYP3A4 substrate	+	0.5437	54.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8569	85.69%
CYP3A4 inhibition	-	0.9288	92.88%
CYP2C9 inhibition	-	0.8686	86.86%
CYP2C19 inhibition	-	0.7285	72.85%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.6578	65.78%
CYP2C8 inhibition	-	0.8361	83.61%
CYP inhibitory promiscuity	-	0.8470	84.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.8852	88.52%
Eye irritation	-	0.8864	88.64%
Skin irritation	-	0.7332	73.32%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7096	70.96%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7520	75.20%
Acute Oral Toxicity (c)	III	0.7686	76.86%
Estrogen receptor binding	+	0.5336	53.36%
Androgen receptor binding	-	0.8130	81.30%
Thyroid receptor binding	-	0.5202	52.02%
Glucocorticoid receptor binding	-	0.7412	74.12%
Aromatase binding	-	0.7395	73.95%
PPAR gamma	-	0.5658	56.58%
Honey bee toxicity	-	0.7916	79.16%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7661	76.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.15%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.82%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.31%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.58%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.15%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.07%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 196771
• LOTUS: LTS0191417
• wikiData: Q105024473