5,5-Dimethyl-11,13-dioxatetracyclo[7.6.0.01,12.02,7]pentadec-2(7)-ene-3,8,14-trione

Details

• Internal ID: bb0d4a08-eca7-483b-85d2-25d48153223a
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 5,5-dimethyl-11,13-dioxatetracyclo[7.6.0.01,12.02,7]pentadec-2(7)-ene-3,8,14-trione
• SMILES (Canonical): CC1(CC2=C(C(=O)C1)C34CC(=O)OC3OCC4C2=O)C
• SMILES (Isomeric): CC1(CC2=C(C(=O)C1)C34CC(=O)OC3OCC4C2=O)C
• InChI: InChI=1S/C15H16O5/c1-14(2)3-7-11(9(16)4-14)15-5-10(17)20-13(15)19-6-8(15)12(7)18/h8,13H,3-6H2,1-2H3
• InChI Key: KUZQNRUYIPMTLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.5207	52.07%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8211	82.11%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6789	67.89%
P-glycoprotein inhibitior	-	0.7779	77.79%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	+	0.5720	57.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.8815	88.15%
CYP2C9 inhibition	-	0.7893	78.93%
CYP2C19 inhibition	-	0.8772	87.72%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.8642	86.42%
CYP2C8 inhibition	-	0.9338	93.38%
CYP inhibitory promiscuity	-	0.8800	88.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.5273	52.73%
Eye corrosion	-	0.9374	93.74%
Eye irritation	-	0.7823	78.23%
Skin irritation	-	0.7068	70.68%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7130	71.30%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6616	66.16%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5143	51.43%
Acute Oral Toxicity (c)	III	0.5698	56.98%
Estrogen receptor binding	+	0.5590	55.90%
Androgen receptor binding	+	0.5806	58.06%
Thyroid receptor binding	-	0.6292	62.92%
Glucocorticoid receptor binding	+	0.5580	55.80%
Aromatase binding	-	0.7815	78.15%
PPAR gamma	-	0.5608	56.08%
Honey bee toxicity	-	0.5862	58.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9837	98.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.50%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.90%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.68%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.61%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.31%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.25%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.84%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.48%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.74%	100.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.65%	88.84%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.09%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77984659
• LOTUS: LTS0233748
• wikiData: Q104170621