Kenalactam B

Details

• Internal ID: 9a34e4ba-6999-47ed-baa8-68038df50061
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
• IUPAC Name: (3Z,9R,10R,11Z,13E,15E,17Z,19Z,21S)-9,10-dihydroxy-7,21-dimethyl-1-azacyclodocosa-3,5,7,11,13,15,17,19-octaen-2-one
• InChI: InChI=1S/C23H29NO3/c1-19-13-11-12-16-23(27)24-18-20(2)14-9-7-5-3-4-6-8-10-15-21(25)22(26)17-19/h3-17,20-22,25-26H,18H2,1-2H3,(H,24,27)/b4-3+,7-5-,8-6+,13-11?,14-9-,15-10-,16-12-,19-17?/t20-,21+,22+/m0/s1
• InChI Key: UCCPCDUFJCGUEI-RAMSOCNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₉NO₃
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.21474379 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.5357	53.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6678	66.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8125	81.25%
P-glycoprotein inhibitior	-	0.6966	69.66%
P-glycoprotein substrate	-	0.7648	76.48%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8946	89.46%
CYP3A4 inhibition	-	0.9823	98.23%
CYP2C9 inhibition	-	0.8774	87.74%
CYP2C19 inhibition	-	0.9175	91.75%
CYP2D6 inhibition	-	0.9238	92.38%
CYP1A2 inhibition	-	0.8115	81.15%
CYP2C8 inhibition	-	0.9264	92.64%
CYP inhibitory promiscuity	-	0.9779	97.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5753	57.53%
Eye corrosion	-	0.9583	95.83%
Eye irritation	-	0.9535	95.35%
Skin irritation	-	0.7315	73.15%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7257	72.57%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5102	51.02%
Acute Oral Toxicity (c)	III	0.5083	50.83%
Estrogen receptor binding	+	0.6413	64.13%
Androgen receptor binding	-	0.5793	57.93%
Thyroid receptor binding	-	0.4891	48.91%
Glucocorticoid receptor binding	-	0.5384	53.84%
Aromatase binding	+	0.7593	75.93%
PPAR gamma	+	0.5974	59.74%
Honey bee toxicity	-	0.9016	90.16%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8115	81.15%

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	93.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.97%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.82%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.87%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.72%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.63%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720933
• LOTUS: LTS0078728
• wikiData: Q105269820