(3S,8E,10R)-heptadeca-8,16-dien-4,6-diyne-3,10-diol

Details

• Internal ID: 79e1c11e-100e-4903-ab61-7cb140a346be
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3S,8E,10R)-heptadeca-8,16-dien-4,6-diyne-3,10-diol
• InChI: InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3,12,15-19H,1,4-7,11,14H2,2H3/b15-12+/t16-,17+/m0/s1
• InChI Key: FBUIOXUTUCTUFQ-XYXDXOEKSA-N
• Popularity: 2 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: 3.80
• 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	+	0.9816	98.16%
Caco-2	+	0.5754	57.54%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5090	50.90%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9018	90.18%
P-glycoprotein inhibitior	-	0.9357	93.57%
P-glycoprotein substrate	-	0.7521	75.21%
CYP3A4 substrate	+	0.5132	51.32%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.7649	76.49%
CYP3A4 inhibition	-	0.8124	81.24%
CYP2C9 inhibition	-	0.7705	77.05%
CYP2C19 inhibition	-	0.8121	81.21%
CYP2D6 inhibition	-	0.9238	92.38%
CYP1A2 inhibition	+	0.5496	54.96%
CYP2C8 inhibition	-	0.7811	78.11%
CYP inhibitory promiscuity	-	0.6707	67.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6384	63.84%
Eye corrosion	+	0.5419	54.19%
Eye irritation	-	0.8904	89.04%
Skin irritation	-	0.5807	58.07%
Skin corrosion	-	0.7684	76.84%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6720	67.20%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	+	0.7954	79.54%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.9178	91.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6289	62.89%
Acute Oral Toxicity (c)	III	0.4705	47.05%
Estrogen receptor binding	+	0.6353	63.53%
Androgen receptor binding	-	0.7802	78.02%
Thyroid receptor binding	+	0.5531	55.31%
Glucocorticoid receptor binding	+	0.7537	75.37%
Aromatase binding	+	0.5506	55.06%
PPAR gamma	+	0.7232	72.32%
Honey bee toxicity	-	0.8321	83.21%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	+	0.7223	72.23%

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	93.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.63%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.22%	90.17%
CHEMBL206	P03372	Estrogen receptor alpha	87.59%	97.64%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.47%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.46%	97.29%
CHEMBL240	Q12809	HERG	85.31%	89.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.28%	95.17%
CHEMBL242	Q92731	Estrogen receptor beta	82.95%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.07%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	81.54%	87.45%
CHEMBL299	P17252	Protein kinase C alpha	81.08%	98.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.76%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.26%	96.47%

Plants that contains it

• Tridax procumbens

Cross-Links

• PubChem: 162869545
• LOTUS: LTS0036623
• wikiData: Q104992949