dimethylgloiosiphone A

Details

• Internal ID: 4e42ee89-d9c8-4ef5-bf5c-fef95cc6fedd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (5R,9R)-9-hydroxy-2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]non-2-ene-4,8-dione
• InChI: InChI=1S/C13H18O6/c1-17-7-13(16)9(14)4-5-12(13)6-8(18-2)10(19-3)11(12)15/h16H,4-7H2,1-3H3/t12-,13+/m0/s1
• InChI Key: QLPFPDLYGCZCSW-QWHCGFSZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₆
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL464794

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.7298	72.98%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7716	77.16%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5998	59.98%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.8614	86.14%
P-glycoprotein substrate	-	0.9063	90.63%
CYP3A4 substrate	+	0.5455	54.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8477	84.77%
CYP3A4 inhibition	-	0.8514	85.14%
CYP2C9 inhibition	-	0.8609	86.09%
CYP2C19 inhibition	-	0.8520	85.20%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.8593	85.93%
CYP2C8 inhibition	-	0.8826	88.26%
CYP inhibitory promiscuity	-	0.9902	99.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6799	67.99%
Eye corrosion	-	0.9862	98.62%
Eye irritation	+	0.8025	80.25%
Skin irritation	-	0.5504	55.04%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6280	62.80%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5463	54.63%
skin sensitisation	-	0.8565	85.65%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5170	51.70%
Acute Oral Toxicity (c)	III	0.4328	43.28%
Estrogen receptor binding	-	0.4755	47.55%
Androgen receptor binding	+	0.6174	61.74%
Thyroid receptor binding	-	0.5960	59.60%
Glucocorticoid receptor binding	-	0.6434	64.34%
Aromatase binding	-	0.6406	64.06%
PPAR gamma	-	0.6725	67.25%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8876	88.76%

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	93.77%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.47%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	90.47%	98.03%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	85.47%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.57%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.61%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.25%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10912574
• LOTUS: LTS0117837
• wikiData: Q105223705