Linieodolide B

Details

• Internal ID: a6971034-76ba-43ea-8e8d-0ae3856ffc8b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (2E,4Z,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid
• InChI: InChI=1S/C18H28O5/c1-15(19)10-6-3-2-4-7-11-16(20)14-17(21)12-8-5-9-13-18(22)23/h2,4-5,7-9,11,13,15-17,19-21H,3,6,10,12,14H2,1H3,(H,22,23)/b4-2+,8-5-,11-7+,13-9+/t15-,16?,17?/m1/s1
• InChI Key: WMEUHKNFGLQJSN-IXERYETGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 4
• 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	+	0.8251	82.51%
Caco-2	-	0.7895	78.95%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6482	64.82%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8672	86.72%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.6039	60.39%
P-glycoprotein inhibitior	-	0.8529	85.29%
P-glycoprotein substrate	-	0.7098	70.98%
CYP3A4 substrate	+	0.5421	54.21%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8951	89.51%
CYP3A4 inhibition	-	0.8212	82.12%
CYP2C9 inhibition	-	0.8994	89.94%
CYP2C19 inhibition	-	0.9145	91.45%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.5335	53.35%
CYP2C8 inhibition	-	0.9013	90.13%
CYP inhibitory promiscuity	-	0.9134	91.34%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8120	81.20%
Carcinogenicity (trinary)	Non-required	0.7192	71.92%
Eye corrosion	-	0.7741	77.41%
Eye irritation	-	0.9214	92.14%
Skin irritation	+	0.5902	59.02%
Skin corrosion	+	0.7220	72.20%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6288	62.88%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8232	82.32%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.8190	81.90%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6862	68.62%
Acute Oral Toxicity (c)	III	0.7510	75.10%
Estrogen receptor binding	+	0.7688	76.88%
Androgen receptor binding	-	0.5170	51.70%
Thyroid receptor binding	-	0.5424	54.24%
Glucocorticoid receptor binding	+	0.5840	58.40%
Aromatase binding	+	0.5882	58.82%
PPAR gamma	+	0.7277	72.77%
Honey bee toxicity	-	0.9311	93.11%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.6794	67.94%

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	92.36%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.12%	96.47%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.04%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.25%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.27%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.41%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.45%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.23%	91.11%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	80.66%	97.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586941
• LOTUS: LTS0033092
• wikiData: Q77517698