(2E,4E,9Z)-octadeca-2,4,9-trien-6-yne-1,18-diol

Details

• Internal ID: 6415108e-2b84-4214-bdff-54a3251cf575
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (2E,4E,9Z)-octadeca-2,4,9-trien-6-yne-1,18-diol
• SMILES (Canonical): C(CCCCO)CCCC=CCC#CC=CC=CCO
• SMILES (Isomeric): C(CCCCO)CCC/C=C\CC#C/C=C/C=C/CO
• InChI: InChI=1S/C18H28O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,10,12,14,16,19-20H,3-5,7,9,11,13,15,17-18H2/b2-1-,12-10+,16-14+
• InChI Key: YZQVZNIBOPZYDK-UTKXXTPHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9447	94.47%
Caco-2	-	0.6072	60.72%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5269	52.69%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8552	85.52%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7156	71.56%
P-glycoprotein inhibitior	-	0.8071	80.71%
P-glycoprotein substrate	-	0.9124	91.24%
CYP3A4 substrate	-	0.5266	52.66%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.7593	75.93%
CYP3A4 inhibition	-	0.8981	89.81%
CYP2C9 inhibition	-	0.8333	83.33%
CYP2C19 inhibition	-	0.9093	90.93%
CYP2D6 inhibition	-	0.9574	95.74%
CYP1A2 inhibition	-	0.7345	73.45%
CYP2C8 inhibition	-	0.6897	68.97%
CYP inhibitory promiscuity	-	0.8549	85.49%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5787	57.87%
Eye corrosion	+	0.9084	90.84%
Eye irritation	-	0.5453	54.53%
Skin irritation	-	0.5408	54.08%
Skin corrosion	-	0.8598	85.98%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7845	78.45%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6401	64.01%
skin sensitisation	+	0.6331	63.31%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6919	69.19%
Acute Oral Toxicity (c)	III	0.7279	72.79%
Estrogen receptor binding	+	0.6298	62.98%
Androgen receptor binding	-	0.5465	54.65%
Thyroid receptor binding	+	0.7236	72.36%
Glucocorticoid receptor binding	+	0.6455	64.55%
Aromatase binding	+	0.5210	52.10%
PPAR gamma	+	0.7388	73.88%
Honey bee toxicity	-	0.8800	88.00%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5820	58.20%
Fish aquatic toxicity	-	0.7086	70.86%

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	91.88%	99.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	91.49%	92.95%
CHEMBL2885	P07451	Carbonic anhydrase III	85.57%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.65%	96.09%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.24%	95.52%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.21%	86.92%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.16%	97.29%

Plants that contains it

• Bupleurum longiradiatum

Cross-Links

• PubChem: 44613550
• LOTUS: LTS0153541
• wikiData: Q105369409