Streptenol H

Details

• Internal ID: c6807088-3935-45f3-b810-7fe3506a81b6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one
• InChI: InChI=1S/C20H30O5/c1-3-5-7-9-17(22)15-19(24)12-14-25-20(11-13-21)16-18(23)10-8-6-4-2/h3-10,19-21,24H,11-16H2,1-2H3/b5-3+,6-4+,9-7+,10-8+/t19-,20?/m0/s1
• InChI Key: ZSCYVHXHBMERNH-PVDKQDNHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

• CHEMBL4088776

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8719	87.19%
Caco-2	-	0.6595	65.95%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9028	90.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5548	55.48%
P-glycoprotein inhibitior	-	0.5666	56.66%
P-glycoprotein substrate	-	0.7627	76.27%
CYP3A4 substrate	+	0.5435	54.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.7746	77.46%
CYP2C9 inhibition	-	0.9052	90.52%
CYP2C19 inhibition	-	0.8800	88.00%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.8626	86.26%
CYP2C8 inhibition	-	0.9239	92.39%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7577	75.77%
Eye corrosion	-	0.8203	82.03%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.8938	89.38%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7286	72.86%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8610	86.10%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.9608	96.08%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5484	54.84%
Acute Oral Toxicity (c)	III	0.7328	73.28%
Estrogen receptor binding	+	0.7769	77.69%
Androgen receptor binding	-	0.6953	69.53%
Thyroid receptor binding	-	0.5348	53.48%
Glucocorticoid receptor binding	-	0.5536	55.36%
Aromatase binding	-	0.5304	53.04%
PPAR gamma	-	0.7188	71.88%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7982	79.82%
Fish aquatic toxicity	-	0.4839	48.39%

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	95.10%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.76%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.68%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.13%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.92%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.19%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.39%	97.29%
CHEMBL2581	P07339	Cathepsin D	84.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.21%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.85%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.35%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132967419
• LOTUS: LTS0215613
• wikiData: Q105382450