(2Z,8S,9Z)-heptadeca-2,9-dien-4,6-diyne-1,8-diol

Details

• Internal ID: f2ea35a6-d06c-4278-8d30-7ff4c341b686
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (2Z,8S,9Z)-heptadeca-2,9-dien-4,6-diyne-1,8-diol
• SMILES (Canonical): CCCCCCCC=CC(C#CC#CC=CCO)O
• SMILES (Isomeric): CCCCCCC/C=C\[C@@H](C#CC#C/C=C\CO)O
• InChI: InChI=1S/C17H24O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h10-11,13-14,17-19H,2-6,8,16H2,1H3/b13-10-,14-11-/t17-/m0/s1
• InChI Key: UECWLXACMXYTFN-HVIKZBMUSA-N
• Popularity: 1 reference 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: 4.20
• 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	+	0.9827	98.27%
Caco-2	-	0.5273	52.73%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4161	41.61%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8184	81.84%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8433	84.33%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.7839	78.39%
CYP3A4 substrate	-	0.5249	52.49%
CYP2C9 substrate	-	0.8056	80.56%
CYP2D6 substrate	-	0.7828	78.28%
CYP3A4 inhibition	-	0.7363	73.63%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.7979	79.79%
CYP2D6 inhibition	-	0.8504	85.04%
CYP1A2 inhibition	+	0.6047	60.47%
CYP2C8 inhibition	-	0.7876	78.76%
CYP inhibitory promiscuity	+	0.5697	56.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6661	66.61%
Eye corrosion	+	0.6115	61.15%
Eye irritation	-	0.8856	88.56%
Skin irritation	-	0.5706	57.06%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3843	38.43%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6347	63.47%
skin sensitisation	+	0.8335	83.35%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9531	95.31%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4554	45.54%
Acute Oral Toxicity (c)	III	0.7431	74.31%
Estrogen receptor binding	+	0.5581	55.81%
Androgen receptor binding	-	0.6675	66.75%
Thyroid receptor binding	+	0.5929	59.29%
Glucocorticoid receptor binding	+	0.5604	56.04%
Aromatase binding	+	0.6285	62.85%
PPAR gamma	+	0.7590	75.90%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5809	58.09%
Fish aquatic toxicity	+	0.8994	89.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.46%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.16%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.81%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.02%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	90.90%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.68%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.76%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.83%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.72%	100.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.39%	86.67%
CHEMBL1907	P15144	Aminopeptidase N	83.04%	93.31%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.63%	95.58%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.23%	93.99%

Plants that contains it

• Bupleurum salicifolium

Cross-Links

• PubChem: 10400397
• NPASS: NPC85079