Streptenol F

Details

• Internal ID: 98e86e7f-1127-4cc2-a7ae-08c92a434c47
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one
• SMILES (Canonical): CC=CC=CC(=O)CC(CCO)OC
• SMILES (Isomeric): C/C=C/C=C/C(=O)C[C@H](CCO)OC
• InChI: InChI=1S/C11H18O3/c1-3-4-5-6-10(13)9-11(14-2)7-8-12/h3-6,11-12H,7-9H2,1-2H3/b4-3+,6-5+/t11-/m0/s1
• InChI Key: SFRGJAXQGRXKMD-KXGOJYIESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEMBL4070432

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9774	97.74%
Caco-2	+	0.8384	83.84%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8144	81.44%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8642	86.42%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.8928	89.28%
CYP3A4 substrate	-	0.5397	53.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8705	87.05%
CYP3A4 inhibition	-	0.9093	90.93%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.8702	87.02%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.7706	77.06%
CYP2C8 inhibition	-	0.9457	94.57%
CYP inhibitory promiscuity	-	0.8603	86.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.7781	77.81%
Eye corrosion	-	0.6688	66.88%
Eye irritation	-	0.5109	51.09%
Skin irritation	-	0.5456	54.56%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4284	42.84%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5588	55.88%
skin sensitisation	-	0.5369	53.69%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6526	65.26%
Acute Oral Toxicity (c)	III	0.6176	61.76%
Estrogen receptor binding	-	0.8909	89.09%
Androgen receptor binding	-	0.7527	75.27%
Thyroid receptor binding	-	0.8195	81.95%
Glucocorticoid receptor binding	-	0.5734	57.34%
Aromatase binding	-	0.8650	86.50%
PPAR gamma	-	0.7738	77.38%
Honey bee toxicity	-	0.8715	87.15%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7341	73.41%
Fish aquatic toxicity	-	0.8007	80.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.62%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.83%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132967417
• LOTUS: LTS0055779
• wikiData: Q105251976