Kopsiloscine J

Details

• Internal ID: 3aac699c-d440-4806-bc90-214da6c5c12d
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: ethyl (1R,9R,16R,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate
• InChI: InChI=1S/C22H26N2O3/c1-2-27-18(26)16-17(25)20-8-5-12-24-13-11-21(19(20)24)14-6-3-4-7-15(14)23-22(16,21)10-9-20/h3-8,16-17,19,23,25H,2,9-13H2,1H3/t16-,17+,19-,20+,21+,22+/m0/s1
• InChI Key: XETGZIYAYIKTDY-QRGGPHLOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆N₂O₃
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.19434270 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• RefChem:151407
• 1005004-54-5
• CHEMBL256706

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9792	97.92%
Caco-2	+	0.5778	57.78%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7290	72.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8375	83.75%
P-glycoprotein inhibitior	-	0.6151	61.51%
P-glycoprotein substrate	-	0.5498	54.98%
CYP3A4 substrate	+	0.6519	65.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6959	69.59%
CYP3A4 inhibition	-	0.8287	82.87%
CYP2C9 inhibition	-	0.8387	83.87%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.6385	63.85%
CYP1A2 inhibition	-	0.6934	69.34%
CYP2C8 inhibition	-	0.6707	67.07%
CYP inhibitory promiscuity	-	0.6398	63.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9898	98.98%
Skin irritation	-	0.7757	77.57%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3966	39.66%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8472	84.72%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6324	63.24%
Acute Oral Toxicity (c)	III	0.5793	57.93%
Estrogen receptor binding	+	0.5532	55.32%
Androgen receptor binding	+	0.7381	73.81%
Thyroid receptor binding	-	0.5436	54.36%
Glucocorticoid receptor binding	+	0.5595	55.95%
Aromatase binding	-	0.5124	51.24%
PPAR gamma	-	0.5386	53.86%
Honey bee toxicity	-	0.8329	83.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9083	90.83%

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	98.72%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.62%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.12%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.41%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.28%	85.14%
CHEMBL5028	O14672	ADAM10	84.16%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.92%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.32%	97.09%

Plants that contains it

• Kopsia singapurensis

Cross-Links

• PubChem: 24770432
• LOTUS: LTS0235276
• wikiData: Q105326603