1-Hydroxyheptadeca-9,16-dien-4,6-diyn-3-one

Details

• Internal ID: 8308c69f-f031-4e7d-b35d-95709e9cfd93
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 1-hydroxyheptadeca-9,16-dien-4,6-diyn-3-one
• SMILES (Canonical): C=CCCCCCC=CCC#CC#CC(=O)CCO
• SMILES (Isomeric): C=CCCCCCC=CCC#CC#CC(=O)CCO
• InChI: InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18/h2,8-9,18H,1,3-7,10,15-16H2
• InChI Key: OGVBAGLQINKGDM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	-	0.5254	52.54%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5559	55.59%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7686	76.86%
P-glycoprotein inhibitior	-	0.8918	89.18%
P-glycoprotein substrate	-	0.8156	81.56%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8058	80.58%
CYP3A4 inhibition	-	0.8179	81.79%
CYP2C9 inhibition	-	0.8380	83.80%
CYP2C19 inhibition	-	0.8125	81.25%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6372	63.72%
CYP2C8 inhibition	-	0.6690	66.90%
CYP inhibitory promiscuity	-	0.8634	86.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.7502	75.02%
Eye corrosion	+	0.8638	86.38%
Eye irritation	-	0.6145	61.45%
Skin irritation	+	0.6095	60.95%
Skin corrosion	-	0.7326	73.26%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6666	66.66%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	+	0.5287	52.87%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6278	62.78%
Acute Oral Toxicity (c)	II	0.4840	48.40%
Estrogen receptor binding	-	0.4867	48.67%
Androgen receptor binding	-	0.7812	78.12%
Thyroid receptor binding	+	0.5722	57.22%
Glucocorticoid receptor binding	+	0.5477	54.77%
Aromatase binding	+	0.5210	52.10%
PPAR gamma	+	0.7985	79.85%
Honey bee toxicity	-	0.8528	85.28%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5314	53.14%
Fish aquatic toxicity	-	0.6500	65.00%

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	95.89%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.44%	96.09%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	82.32%	85.40%
CHEMBL2581	P07339	Cathepsin D	81.87%	98.95%
CHEMBL1824	P04626	Receptor protein-tyrosine kinase erbB-2	81.04%	95.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.99%	94.45%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	80.90%	98.51%
CHEMBL1781	P11387	DNA topoisomerase I	80.14%	97.00%

Plants that contains it

• Artemisia scoparia

Cross-Links

• PubChem: 162953339
• LOTUS: LTS0048964
• wikiData: Q105191879