6-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,8-dimethyl-5,15-dioxatetracyclo[7.7.0.01,13.04,8]hexadec-11-ene-10,14-dione

Details

• Internal ID: ced07c2b-827b-46d6-8a90-79662239d4e6
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 6-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,8-dimethyl-5,15-dioxatetracyclo[7.7.0.01,13.04,8]hexadec-11-ene-10,14-dione
• InChI: InChI=1S/C20H22O7/c1-18-8-13(10-7-14(22)26-16(10)23)27-19(18,2)5-6-20-9-25-17(24)11(20)3-4-12(21)15(18)20/h3-4,7,11,13,15-16,23H,5-6,8-9H2,1-2H3
• InChI Key: OFFWVMVRJLULKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	-	0.5772	57.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8725	87.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8502	85.02%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6945	69.45%
P-glycoprotein inhibitior	-	0.5465	54.65%
P-glycoprotein substrate	-	0.5906	59.06%
CYP3A4 substrate	+	0.6748	67.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.8591	85.91%
CYP2C9 inhibition	-	0.9190	91.90%
CYP2C19 inhibition	-	0.9518	95.18%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.8126	81.26%
CYP2C8 inhibition	-	0.6913	69.13%
CYP inhibitory promiscuity	-	0.9120	91.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4465	44.65%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9633	96.33%
Skin irritation	+	0.5072	50.72%
Skin corrosion	-	0.8964	89.64%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5811	58.11%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.8934	89.34%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7890	78.90%
Acute Oral Toxicity (c)	I	0.3918	39.18%
Estrogen receptor binding	+	0.8534	85.34%
Androgen receptor binding	+	0.6716	67.16%
Thyroid receptor binding	+	0.5878	58.78%
Glucocorticoid receptor binding	+	0.7348	73.48%
Aromatase binding	+	0.7085	70.85%
PPAR gamma	+	0.5526	55.26%
Honey bee toxicity	-	0.7705	77.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	96.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.20%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.43%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.44%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.91%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.98%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.81%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.37%	97.25%
CHEMBL259	P32245	Melanocortin receptor 4	81.09%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.78%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.72%	89.00%

Plants that contains it

• Salvia urolepis

Cross-Links

• PubChem: 162967523
• LOTUS: LTS0034587
• wikiData: Q105191010