Himeic acid F

Details

• Internal ID: e75f3cd9-f2c6-408e-a34a-80a47878f249
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (Z)-11-(5-carbamoyl-4-oxo-1H-pyridin-2-yl)undec-10-enoic acid
• SMILES (Canonical): C1=C(NC=C(C1=O)C(=O)N)C=CCCCCCCCCC(=O)O
• SMILES (Isomeric): C1=C(NC=C(C1=O)C(=O)N)/C=C\CCCCCCCCC(=O)O
• InChI: InChI=1S/C17H24N2O4/c18-17(23)14-12-19-13(11-15(14)20)9-7-5-3-1-2-4-6-8-10-16(21)22/h7,9,11-12H,1-6,8,10H2,(H2,18,23)(H,19,20)(H,21,22)/b9-7-
• InChI Key: FQHXRDDMWDQLPV-CLFYSBASSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄N₂O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.17360725 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7727	77.27%
Caco-2	-	0.8046	80.46%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6371	63.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9322	93.22%
BSEP inhibitior	-	0.7826	78.26%
P-glycoprotein inhibitior	-	0.7277	72.77%
P-glycoprotein substrate	-	0.8007	80.07%
CYP3A4 substrate	-	0.5831	58.31%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8783	87.83%
CYP3A4 inhibition	-	0.7423	74.23%
CYP2C9 inhibition	-	0.9438	94.38%
CYP2C19 inhibition	-	0.9147	91.47%
CYP2D6 inhibition	-	0.9250	92.50%
CYP1A2 inhibition	-	0.7964	79.64%
CYP2C8 inhibition	-	0.8313	83.13%
CYP inhibitory promiscuity	-	0.9506	95.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6402	64.02%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.7691	76.91%
Skin irritation	-	0.8047	80.47%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6474	64.74%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8692	86.92%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9151	91.51%
Acute Oral Toxicity (c)	III	0.6535	65.35%
Estrogen receptor binding	-	0.6118	61.18%
Androgen receptor binding	-	0.5646	56.46%
Thyroid receptor binding	+	0.6181	61.81%
Glucocorticoid receptor binding	-	0.4673	46.73%
Aromatase binding	+	0.6549	65.49%
PPAR gamma	+	0.8011	80.11%
Honey bee toxicity	-	0.9587	95.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5479	54.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.83%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.54%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.92%	92.26%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	87.61%	97.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.96%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL2185	Q96GD4	Serine/threonine-protein kinase Aurora-B	83.53%	96.80%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.04%	95.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71530497
• LOTUS: LTS0049517
• wikiData: Q104999656