Pseudonocardian A

Details

• Internal ID: e7f12a54-fb38-4c8e-8e1e-376bcfc1bd91
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: (1R,14S)-1,14-dihydroxy-3,6,10,14-tetramethyl-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9(16),10-tetraene-4,8,12-trione
• InChI: InChI=1S/C18H18N2O5/c1-8-5-10(21)19(4)15-12(8)14(23)13-9(2)6-11(22)20-16(13)18(15,25)7-17(20,3)24/h5-6,24-25H,7H2,1-4H3/t17-,18+/m0/s1
• InChI Key: SYJMTTDAMXRJRO-ZWKOTPCHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈N₂O₅
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.12157168 g/mol
• Topological Polar Surface Area (TPSA): 98.20 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL4281563

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8941	89.41%
Caco-2	+	0.7070	70.70%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5672	56.72%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5654	56.54%
P-glycoprotein inhibitior	-	0.8439	84.39%
P-glycoprotein substrate	-	0.8973	89.73%
CYP3A4 substrate	+	0.5445	54.45%
CYP2C9 substrate	-	0.5753	57.53%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.9464	94.64%
CYP2C9 inhibition	-	0.7691	76.91%
CYP2C19 inhibition	-	0.8369	83.69%
CYP2D6 inhibition	-	0.8988	89.88%
CYP1A2 inhibition	-	0.7121	71.21%
CYP2C8 inhibition	-	0.9609	96.09%
CYP inhibitory promiscuity	-	0.8130	81.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5485	54.85%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8247	82.47%
Skin irritation	-	0.8317	83.17%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4868	48.68%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5673	56.73%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5427	54.27%
Estrogen receptor binding	+	0.8477	84.77%
Androgen receptor binding	+	0.7300	73.00%
Thyroid receptor binding	+	0.5375	53.75%
Glucocorticoid receptor binding	+	0.7080	70.80%
Aromatase binding	+	0.5378	53.78%
PPAR gamma	+	0.6235	62.35%
Honey bee toxicity	-	0.9136	91.36%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5270	52.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.07%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.74%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.01%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.40%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.02%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102194908
• LOTUS: LTS0089491
• wikiData: Q75067177