(3aR,5S,5'R,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one

Details

• Internal ID: 7512c787-0132-4a23-bb6e-7ef4a0f622a6
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (3aR,5S,5'R,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
• InChI: InChI=1S/C10H14O4/c1-6-2-3-10(13-6)5-8-7(14-10)4-9(11)12-8/h6-8H,2-5H2,1H3/t6-,7-,8-,10+/m1/s1
• InChI Key: XNJDUGALSDZUTA-DQUBFYRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 4
• 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	+	0.9770	97.70%
Caco-2	+	0.6298	62.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5619	56.19%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9404	94.04%
P-glycoprotein inhibitior	-	0.9599	95.99%
P-glycoprotein substrate	-	0.8928	89.28%
CYP3A4 substrate	+	0.5187	51.87%
CYP2C9 substrate	-	0.8145	81.45%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	-	0.9326	93.26%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.5410	54.10%
CYP2C8 inhibition	-	0.9336	93.36%
CYP inhibitory promiscuity	-	0.9823	98.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6016	60.16%
Eye corrosion	-	0.8676	86.76%
Eye irritation	-	0.5898	58.98%
Skin irritation	-	0.5654	56.54%
Skin corrosion	-	0.8299	82.99%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8577	85.77%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8651	86.51%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6153	61.53%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.8332	83.32%
Acute Oral Toxicity (c)	III	0.5254	52.54%
Estrogen receptor binding	-	0.5053	50.53%
Androgen receptor binding	-	0.6141	61.41%
Thyroid receptor binding	-	0.6778	67.78%
Glucocorticoid receptor binding	-	0.5206	52.06%
Aromatase binding	-	0.5790	57.90%
PPAR gamma	-	0.6162	61.62%
Honey bee toxicity	-	0.8253	82.53%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8162	81.62%

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	92.77%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.54%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.44%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.75%	93.04%
CHEMBL299	P17252	Protein kinase C alpha	85.73%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.40%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.43%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.34%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.47%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.24%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.82%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162883579
• LOTUS: LTS0150936
• wikiData: Q105331717