Mycenaflavin C

Details

• Internal ID: 2945855f-84d4-477d-a10e-036ce5f3d1b4
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 10-amino-3-hydroxy-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=C(N=C3C(=O)C(=C2)N)O)CCCO
• SMILES (Isomeric): C1=CN(C2=C3C1=C(N=C3C(=O)C(=C2)N)O)CCCO
• InChI: InChI=1S/C13H13N3O3/c14-8-6-9-10-7(2-4-16(9)3-1-5-17)13(19)15-11(10)12(8)18/h2,4,6,17,19H,1,3,5,14H2
• InChI Key: DHQKHWCPYJHOKF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃N₃O₃
• Molecular Weight: 259.26 g/mol
• Exact Mass: 259.09569129 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	-	0.5329	53.29%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5111	51.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9170	91.70%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.5594	55.94%
CYP3A4 substrate	-	0.5122	51.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8067	80.67%
CYP3A4 inhibition	+	0.6064	60.64%
CYP2C9 inhibition	-	0.5868	58.68%
CYP2C19 inhibition	-	0.8094	80.94%
CYP2D6 inhibition	-	0.6626	66.26%
CYP1A2 inhibition	-	0.6949	69.49%
CYP2C8 inhibition	-	0.7109	71.09%
CYP inhibitory promiscuity	+	0.6541	65.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5923	59.23%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9704	97.04%
Skin irritation	-	0.8150	81.50%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7540	75.40%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.6335	63.35%
skin sensitisation	-	0.9098	90.98%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5239	52.39%
Acute Oral Toxicity (c)	III	0.7050	70.50%
Estrogen receptor binding	+	0.5951	59.51%
Androgen receptor binding	+	0.8165	81.65%
Thyroid receptor binding	+	0.6628	66.28%
Glucocorticoid receptor binding	+	0.9113	91.13%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.8592	85.92%
Honey bee toxicity	-	0.9364	93.64%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8503	85.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.22%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL204	P00734	Thrombin	92.74%	96.01%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.25%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.49%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.64%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.62%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.54%	94.00%
CHEMBL3384	Q16512	Protein kinase N1	84.66%	80.71%
CHEMBL308	P06493	Cyclin-dependent kinase 1	83.43%	91.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.53%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.21%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683936
• LOTUS: LTS0112450
• wikiData: Q104980752