Sphecoline G

Details

• Internal ID: 627bd6d0-1747-4c84-9b64-9e709a693208
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
• IUPAC Name: 1-acetyl-2,9-dihydropyrido[3,4-b]indol-3-one
• SMILES (Canonical): CC(=O)C1=C2C(=CC(=O)N1)C3=CC=CC=C3N2
• SMILES (Isomeric): CC(=O)C1=C2C(=CC(=O)N1)C3=CC=CC=C3N2
• InChI: InChI=1S/C13H10N2O2/c1-7(16)12-13-9(6-11(17)15-12)8-4-2-3-5-10(8)14-13/h2-6,14H,1H3,(H,15,17)
• InChI Key: IKXVCSKDYINBFT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀N₂O₂
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.074227566 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 1-acetyl-2,9-dihydropyrido[3,4-b]indol-3-one
• 1-acetyl-2,9-dihydropyrido(3,4-b)indol-3-one
• RefChem:184639
• CHEBI:215286

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	-	0.8247	82.47%
Blood Brain Barrier	+	0.8379	83.79%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8155	81.55%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5559	55.59%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.8903	89.03%
CYP3A4 substrate	-	0.5209	52.09%
CYP2C9 substrate	-	0.5646	56.46%
CYP2D6 substrate	-	0.8803	88.03%
CYP3A4 inhibition	-	0.7910	79.10%
CYP2C9 inhibition	-	0.7589	75.89%
CYP2C19 inhibition	-	0.7487	74.87%
CYP2D6 inhibition	-	0.7889	78.89%
CYP1A2 inhibition	+	0.8652	86.52%
CYP2C8 inhibition	-	0.8058	80.58%
CYP inhibitory promiscuity	-	0.6985	69.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9323	93.23%
Carcinogenicity (trinary)	Non-required	0.6066	60.66%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8273	82.73%
Skin irritation	-	0.8732	87.32%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7381	73.81%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5323	53.23%
skin sensitisation	-	0.9190	91.90%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5141	51.41%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	+	0.7641	76.41%
Androgen receptor binding	+	0.7700	77.00%
Thyroid receptor binding	-	0.5761	57.61%
Glucocorticoid receptor binding	+	0.7550	75.50%
Aromatase binding	+	0.7828	78.28%
PPAR gamma	-	0.5739	57.39%
Honey bee toxicity	-	0.9491	94.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.7461	74.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.14%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	89.47%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.34%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.60%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.17%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.32%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.42%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.72%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.55%	98.75%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	80.93%	81.14%
CHEMBL1951	P21397	Monoamine oxidase A	80.60%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72949952
• LOTUS: LTS0215629
• wikiData: Q105115007