Mycenaflavin D

Details

• Internal ID: 93408f3b-9cbc-4623-be8b-acb9d85f3c7f
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 10-amino-3-[10-amino-7-(3-hydroxypropyl)-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-3-yl]-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)C4=C5C=CN(C6=C5C(=N4)C(=O)C(=C6)N)CCCO)CCCO
• SMILES (Isomeric): C1=CN(C2=C3C1=C(N=C3C(=O)C(=C2)N)C4=C5C=CN(C6=C5C(=N4)C(=O)C(=C6)N)CCCO)CCCO
• InChI: InChI=1S/C26H24N6O4/c27-15-11-17-19-13(3-7-31(17)5-1-9-33)21(29-23(19)25(15)35)22-14-4-8-32(6-2-10-34)18-12-16(28)26(36)24(30-22)20(14)18/h3-4,7-8,11-12,33-34H,1-2,5-6,9-10,27-28H2
• InChI Key: JSYPKXCMWSWUDB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₄N₆O₄
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.18590327 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Nucleus	0.6483	64.83%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6489	64.89%
BSEP inhibitior	-	0.5725	57.25%
P-glycoprotein inhibitior	+	0.7274	72.74%
P-glycoprotein substrate	-	0.5975	59.75%
CYP3A4 substrate	-	0.5237	52.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7673	76.73%
CYP3A4 inhibition	-	0.5998	59.98%
CYP2C9 inhibition	-	0.6696	66.96%
CYP2C19 inhibition	-	0.8813	88.13%
CYP2D6 inhibition	-	0.7177	71.77%
CYP1A2 inhibition	-	0.8041	80.41%
CYP2C8 inhibition	-	0.8136	81.36%
CYP inhibitory promiscuity	-	0.5971	59.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5999	59.99%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9532	95.32%
Skin irritation	-	0.7926	79.26%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4880	48.80%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.7492	74.92%
skin sensitisation	-	0.9078	90.78%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5612	56.12%
Acute Oral Toxicity (c)	III	0.7143	71.43%
Estrogen receptor binding	+	0.8044	80.44%
Androgen receptor binding	+	0.8077	80.77%
Thyroid receptor binding	+	0.6638	66.38%
Glucocorticoid receptor binding	+	0.7683	76.83%
Aromatase binding	+	0.7139	71.39%
PPAR gamma	+	0.7537	75.37%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.6775	67.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	96.17%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.35%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.94%	94.42%
CHEMBL3384	Q16512	Protein kinase N1	85.95%	80.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.55%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.22%	95.56%
CHEMBL308	P06493	Cyclin-dependent kinase 1	83.04%	91.73%
CHEMBL4040	P28482	MAP kinase ERK2	83.01%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683937
• LOTUS: LTS0253557
• wikiData: Q105134646