Colisiderin A

Details

• Internal ID: d3fdabf0-205e-4ee1-8cc8-451f53cf949a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R)-2-(1-hydroxyheptyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
• InChI: InChI=1S/C13H20O5/c1-3-4-5-6-7-9(14)11-10(12(15)16)8(2)13(17)18-11/h9,11,14H,3-7H2,1-2H3,(H,15,16)/t9?,11-/m0/s1
• InChI Key: JMLWBWKKDGTTAS-UMJHXOGRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₅
• Molecular Weight: 256.29 g/mol
• Exact Mass: 256.13107373 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9571	95.71%
Caco-2	-	0.6120	61.20%
Blood Brain Barrier	+	0.5605	56.05%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7572	75.72%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.9265	92.65%
P-glycoprotein inhibitior	-	0.8995	89.95%
P-glycoprotein substrate	-	0.8296	82.96%
CYP3A4 substrate	-	0.5400	54.00%
CYP2C9 substrate	+	0.6033	60.33%
CYP2D6 substrate	-	0.9031	90.31%
CYP3A4 inhibition	-	0.5098	50.98%
CYP2C9 inhibition	-	0.8783	87.83%
CYP2C19 inhibition	-	0.5763	57.63%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.8003	80.03%
CYP2C8 inhibition	-	0.9395	93.95%
CYP inhibitory promiscuity	-	0.9220	92.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6451	64.51%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8012	80.12%
Skin irritation	+	0.5311	53.11%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6227	62.27%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8776	87.76%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5394	53.94%
Acute Oral Toxicity (c)	II	0.3980	39.80%
Estrogen receptor binding	-	0.6645	66.45%
Androgen receptor binding	-	0.6043	60.43%
Thyroid receptor binding	-	0.6946	69.46%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8652	86.52%
PPAR gamma	+	0.5233	52.33%
Honey bee toxicity	-	0.9877	98.77%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5082	50.82%
Fish aquatic toxicity	+	0.9823	98.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.90%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.58%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	91.03%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.22%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.48%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.30%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	86.52%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.50%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.62%	87.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.31%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583741
• LOTUS: LTS0178607
• wikiData: Q75066927