(7E,9E,15E)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one

Details

• Internal ID: 137d9dfc-9625-41dd-80fe-944d8163aebc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (7E,9E,15E)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one
• SMILES (Canonical): CCCC(=O)CCC=CC=CC#CC#CC=CCO
• SMILES (Isomeric): CCCC(=O)CC/C=C/C=C/C#CC#C/C=C/CO
• InChI: InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,18H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+
• InChI Key: ORKCFSINEADMSV-JHTNEVNSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₂
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.6509	65.09%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4679	46.79%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.9126	91.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6715	67.15%
P-glycoprotein inhibitior	-	0.9248	92.48%
P-glycoprotein substrate	-	0.8459	84.59%
CYP3A4 substrate	-	0.5171	51.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.8391	83.91%
CYP2C9 inhibition	-	0.8788	87.88%
CYP2C19 inhibition	-	0.8500	85.00%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	+	0.6137	61.37%
CYP2C8 inhibition	-	0.8612	86.12%
CYP inhibitory promiscuity	-	0.7587	75.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6713	67.13%
Eye corrosion	+	0.6906	69.06%
Eye irritation	-	0.8699	86.99%
Skin irritation	+	0.5206	52.06%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4063	40.63%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.7511	75.11%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9510	95.10%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6174	61.74%
Acute Oral Toxicity (c)	III	0.6079	60.79%
Estrogen receptor binding	-	0.6343	63.43%
Androgen receptor binding	-	0.6857	68.57%
Thyroid receptor binding	-	0.5672	56.72%
Glucocorticoid receptor binding	-	0.4899	48.99%
Aromatase binding	+	0.6058	60.58%
PPAR gamma	+	0.7252	72.52%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.6455	64.55%

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	89.77%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.08%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	83.51%	83.82%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%

Plants that contains it

• Oenanthe crocata

Cross-Links

• PubChem: 122184393
• LOTUS: LTS0162734
• wikiData: Q105198006