8-(Furan-3-yl)-3,7-dimethyl-2,9-dioxatricyclo[5.3.0.01,3]decan-10-one

Details

• Internal ID: 40201798-891a-4b8a-b6bf-ae6966c68459
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 8-(furan-3-yl)-3,7-dimethyl-2,9-dioxatricyclo[5.3.0.01,3]decan-10-one
• SMILES (Canonical): CC12CCCC3(C1(O3)C(=O)OC2C4=COC=C4)C
• SMILES (Isomeric): CC12CCCC3(C1(O3)C(=O)OC2C4=COC=C4)C
• InChI: InChI=1S/C14H16O4/c1-12-5-3-6-13(2)14(12,18-13)11(15)17-10(12)9-4-7-16-8-9/h4,7-8,10H,3,5-6H2,1-2H3
• InChI Key: NDMIZRIRLYWQSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 4
• 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	+	0.9871	98.71%
Caco-2	+	0.8102	81.02%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6149	61.49%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.6955	69.55%
OATP1B3 inhibitior	+	0.9680	96.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9344	93.44%
P-glycoprotein inhibitior	-	0.9598	95.98%
P-glycoprotein substrate	-	0.9040	90.40%
CYP3A4 substrate	+	0.5655	56.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8019	80.19%
CYP3A4 inhibition	+	0.5432	54.32%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	-	0.8171	81.71%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.6395	63.95%
CYP2C8 inhibition	-	0.7782	77.82%
CYP inhibitory promiscuity	-	0.9383	93.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5658	56.58%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9712	97.12%
Skin irritation	-	0.6164	61.64%
Skin corrosion	-	0.7599	75.99%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4327	43.27%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7941	79.41%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6157	61.57%
Acute Oral Toxicity (c)	III	0.4033	40.33%
Estrogen receptor binding	+	0.6976	69.76%
Androgen receptor binding	+	0.6981	69.81%
Thyroid receptor binding	-	0.5561	55.61%
Glucocorticoid receptor binding	-	0.6533	65.33%
Aromatase binding	+	0.5741	57.41%
PPAR gamma	-	0.6161	61.61%
Honey bee toxicity	-	0.9313	93.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9582	95.82%

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	94.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.42%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.58%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.33%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.89%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.83%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.45%	94.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.21%	99.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.79%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.29%	97.25%

Plants that contains it

• Raulinoa echinata

Cross-Links

• PubChem: 148606323
• LOTUS: LTS0107212
• wikiData: Q104172356