Scleropyric acid

Details

• Internal ID: b795e194-4aa2-4822-bb0a-7d9838dd6afb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: heptadec-16-en-12-ynoic acid
• InChI: InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19)
• InChI Key: PZTFGAULNIGNTB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

• CHEBI:66440
• RefChem:931478
• 16-heptadecen-12-ynoic acid
• heptadec-16-en-12-ynoic acid
• Q27135001

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	-	0.6429	64.29%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4511	45.11%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.8758	87.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5057	50.57%
P-glycoprotein inhibitior	-	0.8960	89.60%
P-glycoprotein substrate	-	0.9711	97.11%
CYP3A4 substrate	-	0.6142	61.42%
CYP2C9 substrate	+	0.6241	62.41%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.8839	88.39%
CYP2C9 inhibition	-	0.6853	68.53%
CYP2C19 inhibition	-	0.9309	93.09%
CYP2D6 inhibition	-	0.9609	96.09%
CYP1A2 inhibition	+	0.5976	59.76%
CYP2C8 inhibition	-	0.8700	87.00%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6335	63.35%
Carcinogenicity (trinary)	Non-required	0.6633	66.33%
Eye corrosion	+	0.9524	95.24%
Eye irritation	+	0.8755	87.55%
Skin irritation	+	0.6947	69.47%
Skin corrosion	-	0.6104	61.04%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7417	74.17%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.8371	83.71%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.8994	89.94%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5241	52.41%
Acute Oral Toxicity (c)	III	0.4868	48.68%
Estrogen receptor binding	-	0.7996	79.96%
Androgen receptor binding	-	0.8744	87.44%
Thyroid receptor binding	+	0.5274	52.74%
Glucocorticoid receptor binding	-	0.6400	64.00%
Aromatase binding	-	0.6180	61.80%
PPAR gamma	+	0.7517	75.17%
Honey bee toxicity	-	0.9017	90.17%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8747	87.47%

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	93.37%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.82%	95.17%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	84.08%	91.67%
CHEMBL221	P23219	Cyclooxygenase-1	83.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.19%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.78%	93.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.31%	92.26%
CHEMBL1781	P11387	DNA topoisomerase I	82.19%	97.00%
CHEMBL1829	O15379	Histone deacetylase 3	80.44%	95.00%

Plants that contains it

• Scleropyrum pentandrum

Cross-Links

• PubChem: 11594149
• NPASS: NPC203316
• LOTUS: LTS0071810
• wikiData: Q27135001