Coerulescine

Details

• Internal ID: 74225dac-2d5e-4bbf-8087-d905c41a1089
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: (3R)-1'-methylspiro[1H-indole-3,3'-pyrrolidine]-2-one
• InChI: InChI=1S/C12H14N2O/c1-14-7-6-12(8-14)9-4-2-3-5-10(9)13-11(12)15/h2-5H,6-8H2,1H3,(H,13,15)/t12-/m0/s1
• InChI Key: PNYGHERLKSFRMH-LBPRGKRZSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂O
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.110613074 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (3R)-1'-Methylspiro[1H-indole-3,3'-pyrrolidine]-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.8663	86.63%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.6202	62.02%
OATP2B1 inhibitior	-	0.8672	86.72%
OATP1B1 inhibitior	+	0.9639	96.39%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8290	82.90%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.7932	79.32%
CYP3A4 substrate	-	0.5338	53.38%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	+	0.4737	47.37%
CYP3A4 inhibition	-	0.7221	72.21%
CYP2C9 inhibition	-	0.9309	93.09%
CYP2C19 inhibition	-	0.8838	88.38%
CYP2D6 inhibition	-	0.6069	60.69%
CYP1A2 inhibition	-	0.7742	77.42%
CYP2C8 inhibition	-	0.9769	97.69%
CYP inhibitory promiscuity	-	0.9314	93.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7257	72.57%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9506	95.06%
Skin irritation	-	0.7456	74.56%
Skin corrosion	-	0.8806	88.06%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6908	69.08%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.7552	75.52%
skin sensitisation	-	0.8669	86.69%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5652	56.52%
Acute Oral Toxicity (c)	III	0.5799	57.99%
Estrogen receptor binding	-	0.8323	83.23%
Androgen receptor binding	+	0.6366	63.66%
Thyroid receptor binding	-	0.6250	62.50%
Glucocorticoid receptor binding	-	0.9152	91.52%
Aromatase binding	-	0.7287	72.87%
PPAR gamma	-	0.7351	73.51%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7491	74.91%

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	97.09%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL4208	P20618	Proteasome component C5	95.10%	90.00%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.76%	94.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.88%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.49%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.23%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.21%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.87%	86.33%
CHEMBL238	Q01959	Dopamine transporter	81.40%	95.88%

Plants that contains it

• Phalaris coerulescens

Cross-Links

• PubChem: 12297097
• LOTUS: LTS0063827
• wikiData: Q105212276