Mycenaflavin B

Details

• Internal ID: 2f0ddab4-b643-48ff-998d-08fd8c1b949c
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 11-hydroxy-7-(3-hydroxypropyl)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,8-pentaen-10-one
• SMILES (Canonical): C1=CN(C2=CC(=O)C(=C3C2=C1C=N3)O)CCCO
• SMILES (Isomeric): C1=CN(C2=CC(=O)C(=C3C2=C1C=N3)O)CCCO
• InChI: InChI=1S/C13H12N2O3/c16-5-1-3-15-4-2-8-7-14-12-11(8)9(15)6-10(17)13(12)18/h2,4,6-7,16,18H,1,3,5H2
• InChI Key: XTPMTFLWJNEQHQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂N₂O₃
• Molecular Weight: 244.25 g/mol
• Exact Mass: 244.08479225 g/mol
• Topological Polar Surface Area (TPSA): 73.10 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.5354	53.54%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7616	76.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8984	89.84%
P-glycoprotein inhibitior	-	0.9435	94.35%
P-glycoprotein substrate	-	0.6679	66.79%
CYP3A4 substrate	-	0.5286	52.86%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8090	80.90%
CYP3A4 inhibition	-	0.6493	64.93%
CYP2C9 inhibition	-	0.6584	65.84%
CYP2C19 inhibition	-	0.8225	82.25%
CYP2D6 inhibition	-	0.7563	75.63%
CYP1A2 inhibition	+	0.6057	60.57%
CYP2C8 inhibition	+	0.4450	44.50%
CYP inhibitory promiscuity	+	0.6474	64.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9330	93.30%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8611	86.11%
Skin irritation	-	0.8109	81.09%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6372	63.72%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.7106	71.06%
skin sensitisation	-	0.8960	89.60%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6979	69.79%
Acute Oral Toxicity (c)	III	0.6623	66.23%
Estrogen receptor binding	+	0.8175	81.75%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	+	0.6231	62.31%
Glucocorticoid receptor binding	+	0.9211	92.11%
Aromatase binding	+	0.7321	73.21%
PPAR gamma	+	0.8868	88.68%
Honey bee toxicity	-	0.9582	95.82%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8935	89.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	94.79%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.56%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.06%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.77%	94.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	89.64%	93.24%
CHEMBL2424	Q04760	Glyoxalase I	85.66%	91.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.74%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.18%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.73%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.69%	93.10%
CHEMBL308	P06493	Cyclin-dependent kinase 1	82.64%	91.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.29%	89.00%
CHEMBL1781	P11387	DNA topoisomerase I	80.09%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683934
• LOTUS: LTS0175584
• wikiData: Q105341756