[(1R,3R,4S,9R)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodec-2(7)-en-3-yl] benzoate

Details

• Internal ID: 41d914ee-bf8e-4abd-9253-6b0b8aecef7e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1R,3R,4S,9R)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodec-2(7)-en-3-yl] benzoate
• InChI: InChI=1S/C22H18O7/c1-22-10-14(27-21(22)25)9-15-16(22)18(29-19(23)12-5-3-2-4-6-12)17(28-20(15)24)13-7-8-26-11-13/h2-8,11,14,17-18H,9-10H2,1H3/t14-,17+,18-,22-/m1/s1
• InChI Key: VMPUNXPSXDRNOX-AQHYUZTGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₇
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.10525291 g/mol
• Topological Polar Surface Area (TPSA): 92.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.6008	60.08%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7544	75.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7894	78.94%
OATP1B3 inhibitior	+	0.8370	83.70%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7148	71.48%
P-glycoprotein inhibitior	+	0.7618	76.18%
P-glycoprotein substrate	-	0.7048	70.48%
CYP3A4 substrate	+	0.6374	63.74%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	+	0.7081	70.81%
CYP2C9 inhibition	-	0.7026	70.26%
CYP2C19 inhibition	-	0.6186	61.86%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.7971	79.71%
CYP2C8 inhibition	+	0.6148	61.48%
CYP inhibitory promiscuity	+	0.5201	52.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.3978	39.78%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9598	95.98%
Skin irritation	-	0.7157	71.57%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5127	51.27%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7771	77.71%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4900	49.00%
Acute Oral Toxicity (c)	III	0.3638	36.38%
Estrogen receptor binding	+	0.8286	82.86%
Androgen receptor binding	+	0.5507	55.07%
Thyroid receptor binding	-	0.5814	58.14%
Glucocorticoid receptor binding	+	0.6976	69.76%
Aromatase binding	+	0.6435	64.35%
PPAR gamma	+	0.6802	68.02%
Honey bee toxicity	-	0.8457	84.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.48%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.01%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.56%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.20%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.37%	97.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.79%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.54%	91.19%
CHEMBL5028	O14672	ADAM10	82.14%	97.50%
CHEMBL2581	P07339	Cathepsin D	81.20%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.78%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23245776
• LOTUS: LTS0060483
• wikiData: Q105289163