(6-Chloro-2-hydroxy-7,10,11-trimethyl-4,14-dioxatetracyclo[7.4.1.02,11.05,10]tetradec-7-en-12-yl) but-2-enoate

Details

• Internal ID: 6d93005d-5429-4a0e-8265-599872782eea
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (6-chloro-2-hydroxy-7,10,11-trimethyl-4,14-dioxatetracyclo[7.4.1.02,11.05,10]tetradec-7-en-12-yl) but-2-enoate
• SMILES (Canonical): CC=CC(=O)OC1CC2C3(C1(C4(C(O2)C=C(C(C4OC3)Cl)C)C)C)O
• SMILES (Isomeric): CC=CC(=O)OC1CC2C3(C1(C4(C(O2)C=C(C(C4OC3)Cl)C)C)C)O
• InChI: InChI=1S/C19H25ClO5/c1-5-6-14(21)25-12-8-13-19(22)9-23-16-15(20)10(2)7-11(24-13)17(16,3)18(12,19)4/h5-7,11-13,15-16,22H,8-9H2,1-4H3
• InChI Key: ZGPSCCIXHIRYEU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅ClO₅
• Molecular Weight: 368.80 g/mol
• Exact Mass: 368.1390516 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.5643	56.43%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6602	66.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8501	85.01%
OATP1B3 inhibitior	+	0.8967	89.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5207	52.07%
P-glycoprotein inhibitior	-	0.7087	70.87%
P-glycoprotein substrate	-	0.6546	65.46%
CYP3A4 substrate	+	0.6725	67.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.8687	86.87%
CYP2C19 inhibition	-	0.8063	80.63%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.7954	79.54%
CYP2C8 inhibition	+	0.4546	45.46%
CYP inhibitory promiscuity	-	0.9111	91.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8838	88.38%
Carcinogenicity (trinary)	Non-required	0.5785	57.85%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9860	98.60%
Skin irritation	-	0.5866	58.66%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5149	51.49%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8303	83.03%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6832	68.32%
Acute Oral Toxicity (c)	III	0.3639	36.39%
Estrogen receptor binding	+	0.8635	86.35%
Androgen receptor binding	+	0.6125	61.25%
Thyroid receptor binding	+	0.5769	57.69%
Glucocorticoid receptor binding	+	0.7554	75.54%
Aromatase binding	+	0.6689	66.89%
PPAR gamma	+	0.6192	61.92%
Honey bee toxicity	-	0.6652	66.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9844	98.44%

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	95.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.79%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.04%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.76%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.05%	89.34%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.95%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.90%	97.14%
CHEMBL5028	O14672	ADAM10	80.31%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064783
• LOTUS: LTS0105532
• wikiData: Q104202383