Lannotinidine J

Details

• Internal ID: 1ba37aca-2f6a-4bf1-a3c3-c29e4e7ff9f6
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: (7S,8R,10S,12S,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylic acid
• InChI: InChI=1S/C16H23NO3/c1-9-7-16-12-3-2-4-17(16)8-10(9)5-13(16)11(15(19)20)6-14(12)18/h5,9-12,14,18H,2-4,6-8H2,1H3,(H,19,20)/t9-,10?,11-,12+,14+,16-/m0/s1
• InChI Key: PBWADGLOXCLHLK-OQHOUTLYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₃
• Molecular Weight: 277.36 g/mol
• Exact Mass: 277.16779360 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.7544	75.44%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6714	67.14%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9605	96.05%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8775	87.75%
P-glycoprotein inhibitior	-	0.9335	93.35%
P-glycoprotein substrate	-	0.6652	66.52%
CYP3A4 substrate	+	0.6113	61.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6857	68.57%
CYP3A4 inhibition	-	0.9413	94.13%
CYP2C9 inhibition	-	0.8764	87.64%
CYP2C19 inhibition	-	0.8941	89.41%
CYP2D6 inhibition	-	0.8461	84.61%
CYP1A2 inhibition	-	0.8861	88.61%
CYP2C8 inhibition	-	0.8111	81.11%
CYP inhibitory promiscuity	-	0.9780	97.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4913	49.13%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9796	97.96%
Skin irritation	-	0.6839	68.39%
Skin corrosion	-	0.9014	90.14%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7148	71.48%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8013	80.13%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8046	80.46%
Acute Oral Toxicity (c)	III	0.6411	64.11%
Estrogen receptor binding	-	0.6559	65.59%
Androgen receptor binding	+	0.5921	59.21%
Thyroid receptor binding	+	0.5541	55.41%
Glucocorticoid receptor binding	+	0.6407	64.07%
Aromatase binding	-	0.7193	71.93%
PPAR gamma	-	0.6494	64.94%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7084	70.84%

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	97.74%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.51%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.85%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.71%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.71%	93.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.34%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.01%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.95%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.12%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.79%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101476302
• LOTUS: LTS0259204
• wikiData: Q105205480