(3S,8S,9E)-heptadeca-9,16-dien-4,6-diyne-3,8-diol

Details

• Internal ID: d281cb72-ad65-4b19-8f6c-b046bc4824f6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3S,8S,9E)-heptadeca-9,16-dien-4,6-diyne-3,8-diol
• SMILES (Canonical): CCC(C#CC#CC(C=CCCCCCC=C)O)O
• SMILES (Isomeric): CC[C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O
• InChI: InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3,10,14,16-19H,1,4-9H2,2H3/b14-10+/t16-,17-/m0/s1
• InChI Key: XVWSXBIPJCKJCU-ONPHEMOESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	+	0.6488	64.88%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4305	43.05%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8439	84.39%
P-glycoprotein inhibitior	-	0.9304	93.04%
P-glycoprotein substrate	-	0.8397	83.97%
CYP3A4 substrate	-	0.5487	54.87%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7470	74.70%
CYP3A4 inhibition	-	0.7690	76.90%
CYP2C9 inhibition	-	0.7839	78.39%
CYP2C19 inhibition	-	0.8083	80.83%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8131	81.31%
CYP inhibitory promiscuity	-	0.6338	63.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	+	0.6122	61.22%
Eye irritation	-	0.7193	71.93%
Skin irritation	-	0.5289	52.89%
Skin corrosion	-	0.7843	78.43%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6678	66.78%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	+	0.8041	80.41%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6158	61.58%
Acute Oral Toxicity (c)	III	0.5622	56.22%
Estrogen receptor binding	+	0.6418	64.18%
Androgen receptor binding	-	0.6289	62.89%
Thyroid receptor binding	+	0.5885	58.85%
Glucocorticoid receptor binding	+	0.7142	71.42%
Aromatase binding	+	0.6030	60.30%
PPAR gamma	+	0.7361	73.61%
Honey bee toxicity	-	0.8373	83.73%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5563	55.63%
Fish aquatic toxicity	+	0.6665	66.65%

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	93.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.53%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	87.09%	87.45%
CHEMBL1937	Q92769	Histone deacetylase 2	87.01%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.75%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	83.23%	95.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.75%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.51%	96.95%
CHEMBL240	Q12809	HERG	82.43%	89.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.27%	95.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.88%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	80.49%	90.17%

Plants that contains it

• Dendropanax arboreus

Cross-Links

• PubChem: 101712125
• LOTUS: LTS0103026
• wikiData: Q104392425