Mycenaflavin A

Details

• Internal ID: 8f757795-bb14-475d-b3b6-bcb7c8b53a17
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 10-amino-7-(3-hydroxypropyl)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-11-one
• SMILES (Canonical): C1=CN(C2=C3C1=CN=C3C(=O)C(=C2)N)CCCO
• SMILES (Isomeric): C1=CN(C2=C3C1=CN=C3C(=O)C(=C2)N)CCCO
• InChI: InChI=1S/C13H13N3O2/c14-9-6-10-11-8(7-15-12(11)13(9)18)2-4-16(10)3-1-5-17/h2,4,6-7,17H,1,3,5,14H2
• InChI Key: PBQSFZCULFSPMJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃N₃O₂
• Molecular Weight: 243.26 g/mol
• Exact Mass: 243.100776666 g/mol
• Topological Polar Surface Area (TPSA): 81.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.95
• 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	+	0.9922	99.22%
Caco-2	+	0.7463	74.63%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4372	43.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8040	80.40%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.6186	61.86%
CYP3A4 substrate	-	0.5498	54.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7673	76.73%
CYP3A4 inhibition	+	0.5920	59.20%
CYP2C9 inhibition	-	0.7141	71.41%
CYP2C19 inhibition	-	0.8053	80.53%
CYP2D6 inhibition	-	0.5475	54.75%
CYP1A2 inhibition	+	0.6368	63.68%
CYP2C8 inhibition	-	0.6999	69.99%
CYP inhibitory promiscuity	+	0.6453	64.53%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9130	91.30%
Carcinogenicity (trinary)	Non-required	0.5588	55.88%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9789	97.89%
Skin irritation	-	0.7941	79.41%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4838	48.38%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.7762	77.62%
skin sensitisation	-	0.8945	89.45%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6358	63.58%
Acute Oral Toxicity (c)	III	0.6457	64.57%
Estrogen receptor binding	+	0.7202	72.02%
Androgen receptor binding	+	0.6245	62.45%
Thyroid receptor binding	+	0.7503	75.03%
Glucocorticoid receptor binding	+	0.8931	89.31%
Aromatase binding	+	0.7294	72.94%
PPAR gamma	+	0.7817	78.17%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.8772	87.72%

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	96.61%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.41%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.39%	86.33%
CHEMBL204	P00734	Thrombin	91.38%	96.01%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.12%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.06%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.19%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.08%	93.65%
CHEMBL308	P06493	Cyclin-dependent kinase 1	80.67%	91.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683935
• LOTUS: LTS0153011
• wikiData: Q105205360