8-[5-(Furan-2-yl)-4-hydroxy-2-oxooxolan-3-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodecan-3-one

Details

• Internal ID: f4119ba2-ab29-431f-ab02-1572ddbe6a98
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 8-[5-(furan-2-yl)-4-hydroxy-2-oxooxolan-3-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodecan-3-one
• SMILES (Canonical): CC1CC2C3(C(CCCC3(O1)C4C(C(OC4=O)C5=CC=CO5)O)C(=O)O2)C
• SMILES (Isomeric): CC1CC2C3(C(CCCC3(O1)C4C(C(OC4=O)C5=CC=CO5)O)C(=O)O2)C
• InChI: InChI=1S/C20H24O7/c1-10-9-13-19(2)11(17(22)25-13)5-3-7-20(19,27-10)14-15(21)16(26-18(14)23)12-6-4-8-24-12/h4,6,8,10-11,13-16,21H,3,5,7,9H2,1-2H3
• InChI Key: QEWUDBALTBPAQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 95.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	+	0.5939	59.39%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8083	80.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8463	84.63%
OATP1B3 inhibitior	+	0.8052	80.52%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7631	76.31%
P-glycoprotein inhibitior	-	0.5143	51.43%
P-glycoprotein substrate	-	0.6458	64.58%
CYP3A4 substrate	+	0.6784	67.84%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8162	81.62%
CYP3A4 inhibition	-	0.6192	61.92%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.9274	92.74%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	-	0.7897	78.97%
CYP2C8 inhibition	-	0.6860	68.60%
CYP inhibitory promiscuity	-	0.9601	96.01%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4936	49.36%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9549	95.49%
Skin irritation	-	0.5873	58.73%
Skin corrosion	-	0.6944	69.44%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7979	79.79%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9041	90.41%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5813	58.13%
Acute Oral Toxicity (c)	I	0.4753	47.53%
Estrogen receptor binding	+	0.8696	86.96%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	+	0.5562	55.62%
Glucocorticoid receptor binding	+	0.7719	77.19%
Aromatase binding	+	0.6560	65.60%
PPAR gamma	-	0.5074	50.74%
Honey bee toxicity	-	0.8546	85.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9579	95.79%

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	97.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.30%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.52%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.02%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.30%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.99%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.14%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.00%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.64%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.83%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.39%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.31%	86.33%

Plants that contains it

• Syzygiella autumnalis

Cross-Links

• PubChem: 163194495
• LOTUS: LTS0141401
• wikiData: Q105219420