Decytospolide A

Details

• Internal ID: d6827e3b-f6cd-4ba4-8bb8-8a72372ab514
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one
• InChI: InChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3/t12-,13+,14-/m1/s1
• InChI Key: QHNVOXATDFDTNG-HZSPNIEDSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₃
• Molecular Weight: 242.35 g/mol
• Exact Mass: 242.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	+	0.7459	74.59%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7583	75.83%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8422	84.22%
P-glycoprotein inhibitior	-	0.9359	93.59%
P-glycoprotein substrate	-	0.7267	72.67%
CYP3A4 substrate	+	0.5217	52.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7563	75.63%
CYP3A4 inhibition	-	0.7605	76.05%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.7229	72.29%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	-	0.8696	86.96%
CYP2C8 inhibition	-	0.8191	81.91%
CYP inhibitory promiscuity	-	0.9609	96.09%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9472	94.72%
Eye irritation	-	0.5823	58.23%
Skin irritation	+	0.5054	50.54%
Skin corrosion	-	0.8284	82.84%
Ames mutagenesis	-	0.7415	74.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.6354	63.54%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5782	57.82%
skin sensitisation	-	0.7031	70.31%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5220	52.20%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5130	51.30%
Acute Oral Toxicity (c)	III	0.7203	72.03%
Estrogen receptor binding	-	0.6359	63.59%
Androgen receptor binding	-	0.6634	66.34%
Thyroid receptor binding	-	0.5417	54.17%
Glucocorticoid receptor binding	-	0.5490	54.90%
Aromatase binding	-	0.8830	88.30%
PPAR gamma	-	0.6160	61.60%
Honey bee toxicity	-	0.9826	98.26%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5174	51.74%
Fish aquatic toxicity	+	0.7507	75.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.74%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.81%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.43%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.36%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.88%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	84.95%	92.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.66%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.26%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56927484
• LOTUS: LTS0127321
• wikiData: Q105221039