Mycenarubin A

Details

• Internal ID: dd522d05-7936-4485-9a94-1a52824c37f7
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: (6S)-7-(3-aminopropyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-6-carboxylic acid
• SMILES (Canonical): C1C(N(C2=CC(=O)C(=O)C3=C2C1=CN3)CCCN)C(=O)O
• SMILES (Isomeric): C1[C@H](N(C2=CC(=O)C(=O)C3=C2C1=CN3)CCCN)C(=O)O
• InChI: InChI=1S/C14H15N3O4/c15-2-1-3-17-8-5-10(18)13(19)12-11(8)7(6-16-12)4-9(17)14(20)21/h5-6,9,16H,1-4,15H2,(H,20,21)/t9-/m0/s1
• InChI Key: GIHACZHGZUTZSY-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅N₃O₄
• Molecular Weight: 289.29 g/mol
• Exact Mass: 289.10625597 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -0.22
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8578	85.78%
Caco-2	-	0.6767	67.67%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7400	74.00%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7957	79.57%
P-glycoprotein inhibitior	-	0.9746	97.46%
P-glycoprotein substrate	+	0.6545	65.45%
CYP3A4 substrate	+	0.5169	51.69%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.7777	77.77%
CYP3A4 inhibition	-	0.7020	70.20%
CYP2C9 inhibition	-	0.7846	78.46%
CYP2C19 inhibition	-	0.8827	88.27%
CYP2D6 inhibition	-	0.8861	88.61%
CYP1A2 inhibition	-	0.5503	55.03%
CYP2C8 inhibition	-	0.8505	85.05%
CYP inhibitory promiscuity	-	0.7193	71.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5476	54.76%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9670	96.70%
Skin irritation	-	0.7586	75.86%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6344	63.44%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8559	85.59%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7543	75.43%
Acute Oral Toxicity (c)	III	0.5986	59.86%
Estrogen receptor binding	-	0.5960	59.60%
Androgen receptor binding	+	0.5471	54.71%
Thyroid receptor binding	-	0.6936	69.36%
Glucocorticoid receptor binding	+	0.7120	71.20%
Aromatase binding	-	0.6765	67.65%
PPAR gamma	+	0.5361	53.61%
Honey bee toxicity	-	0.9171	91.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7604	76.04%

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	98.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	94.51%	95.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.81%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.57%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	87.52%	98.59%
CHEMBL3384	Q16512	Protein kinase N1	87.38%	80.71%
CHEMBL4581	P52732	Kinesin-like protein 1	84.01%	93.18%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.83%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.23%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16120789
• LOTUS: LTS0197964
• wikiData: Q77310136