5-[(Z,17Z)-17-hydroxyiminoheptadec-5-enoyl]-1H-pyrrole-2-carbaldehyde

Details

• Internal ID: 06775ffb-f81b-46d6-8ab4-f1cc603fcf49
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 5-[(Z,17Z)-17-hydroxyiminoheptadec-5-enoyl]-1H-pyrrole-2-carbaldehyde
• InChI: InChI=1S/C22H34N2O3/c25-19-20-16-17-21(24-20)22(26)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-23-27/h7,9,16-19,24,27H,1-6,8,10-15H2/b9-7-,23-18-
• InChI Key: WLASJVZSTAYOLT-MPYBJKCJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄N₂O₃
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.25694295 g/mol
• Topological Polar Surface Area (TPSA): 82.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.10
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9509	95.09%
Caco-2	-	0.8032	80.32%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7109	71.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8167	81.67%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9127	91.27%
P-glycoprotein inhibitior	-	0.4872	48.72%
P-glycoprotein substrate	-	0.8129	81.29%
CYP3A4 substrate	-	0.5285	52.85%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7864	78.64%
CYP3A4 inhibition	-	0.8790	87.90%
CYP2C9 inhibition	-	0.7482	74.82%
CYP2C19 inhibition	-	0.7391	73.91%
CYP2D6 inhibition	-	0.8600	86.00%
CYP1A2 inhibition	-	0.6819	68.19%
CYP2C8 inhibition	-	0.7210	72.10%
CYP inhibitory promiscuity	-	0.8024	80.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7643	76.43%
Carcinogenicity (trinary)	Non-required	0.5631	56.31%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.7742	77.42%
Skin irritation	-	0.7234	72.34%
Skin corrosion	-	0.8880	88.80%
Ames mutagenesis	-	0.6632	66.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.8446	84.46%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5560	55.60%
Acute Oral Toxicity (c)	III	0.6270	62.70%
Estrogen receptor binding	+	0.6378	63.78%
Androgen receptor binding	-	0.7076	70.76%
Thyroid receptor binding	+	0.5384	53.84%
Glucocorticoid receptor binding	+	0.5494	54.94%
Aromatase binding	-	0.5567	55.67%
PPAR gamma	+	0.6628	66.28%
Honey bee toxicity	-	0.9490	94.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5724	57.24%
Fish aquatic toxicity	-	0.6175	61.75%

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	93.63%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	89.06%	95.00%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.64%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	87.25%	97.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.93%	98.11%
CHEMBL325	Q13547	Histone deacetylase 1	80.51%	95.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10714475
• LOTUS: LTS0178277
• wikiData: Q105307854