Linieodolide A

Details

• Internal ID: 56bc0d5b-a639-4f54-90d3-e1571992ad80
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: methyl (8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate
• InChI: InChI=1S/C17H30O6/c1-13(18)8-6-4-3-5-7-9-14(19)10-15(20)11-16(21)12-17(22)23-2/h3,5,7,9,13-16,18-21H,4,6,8,10-12H2,1-2H3/b5-3+,9-7+/t13-,14?,15?,16?/m1/s1
• InChI Key: PATFNFIUOVGRBQ-OVSNGTPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₆
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.20423867 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8667	86.67%
Caco-2	-	0.5310	53.10%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7269	72.69%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8582	85.82%
OATP1B3 inhibitior	+	0.9054	90.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.7359	73.59%
P-glycoprotein inhibitior	-	0.8203	82.03%
P-glycoprotein substrate	-	0.6109	61.09%
CYP3A4 substrate	+	0.5932	59.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	-	0.8957	89.57%
CYP2C9 inhibition	-	0.8422	84.22%
CYP2C19 inhibition	-	0.8984	89.84%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7363	73.63%
CYP2C8 inhibition	-	0.9065	90.65%
CYP inhibitory promiscuity	-	0.8986	89.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7744	77.44%
Eye corrosion	-	0.8948	89.48%
Eye irritation	-	0.9416	94.16%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4576	45.76%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7931	79.31%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8494	84.94%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6410	64.10%
Acute Oral Toxicity (c)	III	0.6466	64.66%
Estrogen receptor binding	+	0.6691	66.91%
Androgen receptor binding	-	0.5174	51.74%
Thyroid receptor binding	-	0.5388	53.88%
Glucocorticoid receptor binding	+	0.7340	73.40%
Aromatase binding	-	0.6418	64.18%
PPAR gamma	+	0.6068	60.68%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7505	75.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.61%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.25%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	89.56%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.65%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.26%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.99%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.80%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.42%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.25%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.87%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.77%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.35%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.14%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.00%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588145
• LOTUS: LTS0175525
• wikiData: Q105204739