Streptoone B

Details

• Internal ID: 7860a83b-a06c-44dc-9736-59e1d496a450
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (4E,8E)-4,10,12-trimethyl-13-oxotetradeca-4,8-dienoic acid
• InChI: InChI=1S/C17H28O3/c1-13(10-11-17(19)20)8-6-5-7-9-14(2)12-15(3)16(4)18/h7-9,14-15H,5-6,10-12H2,1-4H3,(H,19,20)/b9-7+,13-8+
• InChI Key: LLXODWJRLDBRID-AVPQAVFTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.6045	60.45%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7231	72.31%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.8129	81.29%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5832	58.32%
P-glycoprotein inhibitior	-	0.8568	85.68%
P-glycoprotein substrate	-	0.8693	86.93%
CYP3A4 substrate	-	0.5701	57.01%
CYP2C9 substrate	+	0.5862	58.62%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.8383	83.83%
CYP2C9 inhibition	-	0.8996	89.96%
CYP2C19 inhibition	-	0.9308	93.08%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.7313	73.13%
CYP2C8 inhibition	-	0.9554	95.54%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6815	68.15%
Carcinogenicity (trinary)	Non-required	0.7189	71.89%
Eye corrosion	-	0.6765	67.65%
Eye irritation	-	0.8267	82.67%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4496	44.96%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	+	0.5239	52.39%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.9065	90.65%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4592	45.92%
Acute Oral Toxicity (c)	III	0.7930	79.30%
Estrogen receptor binding	-	0.7130	71.30%
Androgen receptor binding	-	0.6371	63.71%
Thyroid receptor binding	+	0.5533	55.33%
Glucocorticoid receptor binding	+	0.5488	54.88%
Aromatase binding	-	0.6915	69.15%
PPAR gamma	+	0.7154	71.54%
Honey bee toxicity	-	0.7955	79.55%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9621	96.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.11%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.83%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.56%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.75%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.94%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.48%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.36%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.79%	92.26%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.28%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.98%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.48%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.02%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132576381
• LOTUS: LTS0082214
• wikiData: Q105378216