Heptadeca-8,10,12-triene-4,6-diyne-1,14-diol

Details

• Internal ID: 0891720c-a03b-4bee-8dd9-f701d2ecbc69
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
• InChI: InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3
• InChI Key: FQVNSJQTSOVRKZ-UHFFFAOYSA-N
• Popularity: 0 references 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): 40.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.6106	61.06%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4744	47.44%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8493	84.93%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8339	83.39%
P-glycoprotein inhibitior	-	0.8749	87.49%
P-glycoprotein substrate	-	0.7484	74.84%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8056	80.56%
CYP2D6 substrate	-	0.7828	78.28%
CYP3A4 inhibition	-	0.7500	75.00%
CYP2C9 inhibition	-	0.8759	87.59%
CYP2C19 inhibition	-	0.7968	79.68%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	+	0.5112	51.12%
CYP2C8 inhibition	-	0.7824	78.24%
CYP inhibitory promiscuity	-	0.7087	70.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6674	66.74%
Eye corrosion	+	0.4823	48.23%
Eye irritation	-	0.8146	81.46%
Skin irritation	-	0.5344	53.44%
Skin corrosion	-	0.8014	80.14%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3834	38.34%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5328	53.28%
skin sensitisation	+	0.5404	54.04%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7087	70.87%
Acute Oral Toxicity (c)	III	0.4483	44.83%
Estrogen receptor binding	+	0.5630	56.30%
Androgen receptor binding	-	0.7024	70.24%
Thyroid receptor binding	+	0.6745	67.45%
Glucocorticoid receptor binding	+	0.5720	57.20%
Aromatase binding	+	0.6547	65.47%
PPAR gamma	+	0.6882	68.82%
Honey bee toxicity	-	0.8964	89.64%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.8571	85.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.47%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.76%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.59%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	87.92%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.71%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	83.68%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.89%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.51%	89.63%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.42%	95.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.99%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.51%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.22%	93.56%

Plants that contains it

• Cicuta virosa

Cross-Links

• PubChem: 10463
• LOTUS: LTS0130639
• wikiData: Q104999916