4-(Furan-3-yl)-1-methyl-5,10-dioxatricyclo[7.2.1.02,7]dodecane-6,11-dione

Details

• Internal ID: 94acb282-2291-4c7e-8bf9-203edfecb0e1
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-(furan-3-yl)-1-methyl-5,10-dioxatricyclo[7.2.1.02,7]dodecane-6,11-dione
• SMILES (Canonical): CC12CC(CC3C1CC(OC3=O)C4=COC=C4)OC2=O
• SMILES (Isomeric): CC12CC(CC3C1CC(OC3=O)C4=COC=C4)OC2=O
• InChI: InChI=1S/C15H16O5/c1-15-6-9(19-14(15)17)4-10-11(15)5-12(20-13(10)16)8-2-3-18-7-8/h2-3,7,9-12H,4-6H2,1H3
• InChI Key: SYSPOSPAEMUKKD-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): 65.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 5
• 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	+	0.9903	99.03%
Caco-2	+	0.5407	54.07%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6842	68.42%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8029	80.29%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6712	67.12%
P-glycoprotein inhibitior	-	0.8849	88.49%
P-glycoprotein substrate	-	0.7551	75.51%
CYP3A4 substrate	+	0.6112	61.12%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8150	81.50%
CYP3A4 inhibition	-	0.6055	60.55%
CYP2C9 inhibition	-	0.8201	82.01%
CYP2C19 inhibition	-	0.7843	78.43%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.8625	86.25%
CYP2C8 inhibition	-	0.6972	69.72%
CYP inhibitory promiscuity	-	0.9325	93.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5370	53.70%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9809	98.09%
Skin irritation	-	0.6343	63.43%
Skin corrosion	-	0.8339	83.39%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4044	40.44%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.4631	46.31%
Estrogen receptor binding	+	0.8862	88.62%
Androgen receptor binding	+	0.5849	58.49%
Thyroid receptor binding	-	0.7119	71.19%
Glucocorticoid receptor binding	+	0.6952	69.52%
Aromatase binding	+	0.6128	61.28%
PPAR gamma	+	0.5833	58.33%
Honey bee toxicity	-	0.8634	86.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.49%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	90.50%	92.51%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.10%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.23%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.87%	93.40%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.00%	91.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.47%	99.23%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	80.90%	95.72%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.44%	85.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.15%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73819571
• LOTUS: LTS0245901
• wikiData: Q104197790