Leuconicine F

Details

• Internal ID: 09c4b88a-31a4-43e3-8823-35c03adfdccd
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: (1R,13S,14S,19S)-14-ethyl-16-oxido-9-oxo-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10,12(21)-pentaene-10-carboxamide
• InChI: InChI=1S/C22H23N3O3/c1-2-12-11-25(28)8-7-22-16-5-3-4-6-17(16)24-19(22)14(13(12)10-18(22)25)9-15(20(23)26)21(24)27/h3-6,9,12-13,18H,2,7-8,10-11H2,1H3,(H2,23,26)/t12-,13+,18+,22-,25?/m1/s1
• InChI Key: GDXGWPRFCUUOJJ-TZSLYKAUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₃N₃O₃
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.17394160 g/mol
• Topological Polar Surface Area (TPSA): 81.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL1086393

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8943	89.43%
Caco-2	-	0.5930	59.30%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5478	54.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8641	86.41%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.8023	80.23%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.5828	58.28%
P-glycoprotein inhibitior	-	0.4891	48.91%
P-glycoprotein substrate	+	0.5462	54.62%
CYP3A4 substrate	+	0.6477	64.77%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	+	0.5547	55.47%
CYP2C9 inhibition	-	0.8266	82.66%
CYP2C19 inhibition	-	0.7990	79.90%
CYP2D6 inhibition	-	0.8208	82.08%
CYP1A2 inhibition	-	0.7844	78.44%
CYP2C8 inhibition	+	0.6645	66.45%
CYP inhibitory promiscuity	-	0.8317	83.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5239	52.39%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9868	98.68%
Skin irritation	-	0.7874	78.74%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6864	68.64%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8425	84.25%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.9390	93.90%
Acute Oral Toxicity (c)	III	0.5824	58.24%
Estrogen receptor binding	+	0.6869	68.69%
Androgen receptor binding	+	0.6741	67.41%
Thyroid receptor binding	+	0.5165	51.65%
Glucocorticoid receptor binding	+	0.8105	81.05%
Aromatase binding	+	0.6818	68.18%
PPAR gamma	+	0.7811	78.11%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9250	92.50%

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	99.04%	96.09%
CHEMBL240	Q12809	HERG	96.17%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.95%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.96%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.82%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.68%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.43%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.11%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.97%	93.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.75%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.57%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46881270
• LOTUS: LTS0199400
• wikiData: Q105007012