17-Hydroxyheptadeca-5,7,9-trien-11,13-diyn-4-one

Details

• Internal ID: 8b20f81b-b110-4d8c-b7f7-1a67b8cc108e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 17-hydroxyheptadeca-5,7,9-trien-11,13-diyn-4-one
• InChI: InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,18H,2,11,13-14,16H2,1H3
• InChI Key: APVCOKXFZCKIQG-UHFFFAOYSA-N
• Popularity: 2 references 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: 3.20
• 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	+	0.9951	99.51%
Caco-2	+	0.6953	69.53%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5505	55.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8618	86.18%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7268	72.68%
P-glycoprotein inhibitior	-	0.8984	89.84%
P-glycoprotein substrate	-	0.7798	77.98%
CYP3A4 substrate	+	0.5129	51.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.8454	84.54%
CYP2C9 inhibition	-	0.8862	88.62%
CYP2C19 inhibition	-	0.8340	83.40%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	+	0.5941	59.41%
CYP2C8 inhibition	-	0.6981	69.81%
CYP inhibitory promiscuity	-	0.8376	83.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	+	0.6530	65.30%
Eye irritation	-	0.6168	61.68%
Skin irritation	+	0.6900	69.00%
Skin corrosion	-	0.5726	57.26%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4824	48.24%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5812	58.12%
skin sensitisation	+	0.6393	63.93%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6340	63.40%
Acute Oral Toxicity (c)	III	0.4468	44.68%
Estrogen receptor binding	-	0.6946	69.46%
Androgen receptor binding	-	0.7152	71.52%
Thyroid receptor binding	+	0.6071	60.71%
Glucocorticoid receptor binding	-	0.6266	62.66%
Aromatase binding	+	0.7066	70.66%
PPAR gamma	+	0.6710	67.10%
Honey bee toxicity	-	0.9212	92.12%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8184	81.84%

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	93.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.34%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.38%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.36%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.05%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	84.00%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.80%	91.11%

Plants that contains it

• Cicuta virosa

Cross-Links

• PubChem: 53655828
• LOTUS: LTS0105538
• wikiData: Q104916569