Marcanin B

Details

• Internal ID: a4fbc242-8818-4852-b08b-3f3e84740e5d
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines
• IUPAC Name: 3-methoxy-1,4-dimethylbenzo[g]quinoline-2,5,10-trione
• SMILES (Canonical): CC1=C(C(=O)N(C2=C1C(=O)C3=CC=CC=C3C2=O)C)OC
• SMILES (Isomeric): CC1=C(C(=O)N(C2=C1C(=O)C3=CC=CC=C3C2=O)C)OC
• InChI: InChI=1S/C16H13NO4/c1-8-11-12(17(2)16(20)15(8)21-3)14(19)10-7-5-4-6-9(10)13(11)18/h4-7H,1-3H3
• InChI Key: HAOZFNOODAJKHH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃NO₄
• Molecular Weight: 283.28 g/mol
• Exact Mass: 283.08445790 g/mol
• Topological Polar Surface Area (TPSA): 63.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL480650

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8807	88.07%
Caco-2	+	0.7997	79.97%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5731	57.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7416	74.16%
P-glycoprotein inhibitior	-	0.7069	70.69%
P-glycoprotein substrate	-	0.9498	94.98%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	0.5603	56.03%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.5845	58.45%
CYP2C9 inhibition	-	0.8413	84.13%
CYP2C19 inhibition	-	0.8345	83.45%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	+	0.6346	63.46%
CYP2C8 inhibition	-	0.9135	91.35%
CYP inhibitory promiscuity	-	0.5662	56.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5214	52.14%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.8181	81.81%
Skin irritation	-	0.8574	85.74%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6491	64.91%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.5948	59.48%
skin sensitisation	-	0.9493	94.93%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6770	67.70%
Acute Oral Toxicity (c)	III	0.7341	73.41%
Estrogen receptor binding	+	0.6547	65.47%
Androgen receptor binding	-	0.5218	52.18%
Thyroid receptor binding	-	0.6373	63.73%
Glucocorticoid receptor binding	+	0.5931	59.31%
Aromatase binding	-	0.5458	54.58%
PPAR gamma	-	0.6801	68.01%
Honey bee toxicity	-	0.8758	87.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.4415	44.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.42%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	90.58%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.77%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.68%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.06%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.94%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.47%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.25%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.58%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.87%	93.03%
CHEMBL3761	Q9HCG7	Beta-glucosidase	80.46%	99.00%

Plants that contains it

• Goniothalamus tamirensis

Cross-Links

• PubChem: 10265831
• LOTUS: LTS0063963
• wikiData: Q105024977