[(5Z,9E)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-yl] acetate

Details

• Internal ID: afc72dd0-267f-498b-8f7f-7040ef898dbf
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [(5Z,9E)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-yl] acetate
• SMILES (Canonical): CC1=CCCC(=CCC2=C(C1)OC=C2C)OC(=O)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/CC2=C(C1)OC=C2C)/OC(=O)C
• InChI: InChI=1S/C16H20O3/c1-11-5-4-6-14(19-13(3)17)7-8-15-12(2)10-18-16(15)9-11/h5,7,10H,4,6,8-9H2,1-3H3/b11-5+,14-7-
• InChI Key: QPQKXXMTYHEMTK-ZOGITPQLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.86
• 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	+	1.0000	100.00%
Caco-2	+	0.8647	86.47%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5426	54.26%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9542	95.42%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4592	45.92%
P-glycoprotein inhibitior	-	0.8217	82.17%
P-glycoprotein substrate	-	0.9295	92.95%
CYP3A4 substrate	+	0.5308	53.08%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8195	81.95%
CYP3A4 inhibition	-	0.7368	73.68%
CYP2C9 inhibition	-	0.7784	77.84%
CYP2C19 inhibition	+	0.5865	58.65%
CYP2D6 inhibition	-	0.8890	88.90%
CYP1A2 inhibition	+	0.7407	74.07%
CYP2C8 inhibition	-	0.7101	71.01%
CYP inhibitory promiscuity	-	0.6714	67.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9501	95.01%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7073	70.73%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7508	75.08%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.5991	59.91%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5054	50.54%
Estrogen receptor binding	-	0.5058	50.58%
Androgen receptor binding	-	0.5072	50.72%
Thyroid receptor binding	-	0.6713	67.13%
Glucocorticoid receptor binding	-	0.5820	58.20%
Aromatase binding	-	0.6220	62.20%
PPAR gamma	+	0.6422	64.22%
Honey bee toxicity	-	0.8335	83.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	95.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.76%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.86%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.24%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44559117
• LOTUS: LTS0042349
• wikiData: Q105225535