Streptoone C

Details

• Internal ID: 384b0198-931a-4e4a-b42f-fd8b78e64ce3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,6E)-2,8,10-trimethyl-11-oxododeca-2,6-dienoic acid
• InChI: InChI=1S/C15H24O3/c1-11(10-13(3)14(4)16)8-6-5-7-9-12(2)15(17)18/h6,8-9,11,13H,5,7,10H2,1-4H3,(H,17,18)/b8-6+,12-9+
• InChI Key: IGDIQNCCICVRIN-CPQOCIIQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• (2E,6E)-2,8,10-trimethyl-11-oxododeca-2,6-dienoic acid
• RefChem:185955
• (2E,6E)-2,8,10-Trimethyl-11-oxododeca-2,6-dienoate
• CHEBI:206984

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	+	0.6173	61.73%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6607	66.07%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8020	80.20%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5090	50.90%
P-glycoprotein inhibitior	-	0.9345	93.45%
P-glycoprotein substrate	-	0.9091	90.91%
CYP3A4 substrate	-	0.6088	60.88%
CYP2C9 substrate	-	0.7587	75.87%
CYP2D6 substrate	-	0.9092	90.92%
CYP3A4 inhibition	-	0.9277	92.77%
CYP2C9 inhibition	-	0.8364	83.64%
CYP2C19 inhibition	-	0.8994	89.94%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.7384	73.84%
CYP2C8 inhibition	-	0.9603	96.03%
CYP inhibitory promiscuity	-	0.8932	89.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6138	61.38%
Carcinogenicity (trinary)	Non-required	0.6976	69.76%
Eye corrosion	-	0.6228	62.28%
Eye irritation	-	0.7554	75.54%
Skin irritation	+	0.6466	64.66%
Skin corrosion	-	0.9036	90.36%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4916	49.16%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.7098	70.98%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4538	45.38%
Acute Oral Toxicity (c)	III	0.8878	88.78%
Estrogen receptor binding	-	0.6439	64.39%
Androgen receptor binding	-	0.5987	59.87%
Thyroid receptor binding	-	0.5318	53.18%
Glucocorticoid receptor binding	-	0.6942	69.42%
Aromatase binding	-	0.7164	71.64%
PPAR gamma	+	0.5963	59.63%
Honey bee toxicity	-	0.8597	85.97%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9659	96.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.97%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.31%	91.19%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.31%	92.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.62%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.59%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.53%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.51%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.82%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.80%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.63%	95.69%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.14%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132576382
• LOTUS: LTS0104236
• wikiData: Q105112542