Ytwqdqxqxnahqj-rdjzcztqsa-

Details

• Internal ID: 80cc9ac5-2a19-4ce6-a203-84fab8d403d9
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: (2'S,3S)-2-oxo-2'-(3-oxopentyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carbaldehyde
• InChI: InChI=1S/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1
• InChI Key: YTWQDQXQXNAHQJ-RDJZCZTQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀N₂O₃
• Molecular Weight: 300.35 g/mol
• Exact Mass: 300.14739250 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• YTWQDQXQXNAHQJ-RDJZCZTQSA-
• InChI=1/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.5148	51.48%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8269	82.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8707	87.07%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6774	67.74%
P-glycoprotein inhibitior	-	0.8892	88.92%
P-glycoprotein substrate	+	0.5618	56.18%
CYP3A4 substrate	+	0.5686	56.86%
CYP2C9 substrate	-	0.5987	59.87%
CYP2D6 substrate	-	0.8074	80.74%
CYP3A4 inhibition	-	0.6559	65.59%
CYP2C9 inhibition	-	0.6798	67.98%
CYP2C19 inhibition	-	0.5957	59.57%
CYP2D6 inhibition	-	0.8473	84.73%
CYP1A2 inhibition	-	0.7706	77.06%
CYP2C8 inhibition	-	0.6267	62.67%
CYP inhibitory promiscuity	-	0.6181	61.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6780	67.80%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9990	99.90%
Skin irritation	-	0.8296	82.96%
Skin corrosion	-	0.9108	91.08%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4043	40.43%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5386	53.86%
skin sensitisation	-	0.8944	89.44%
Respiratory toxicity	+	0.9556	95.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7837	78.37%
Acute Oral Toxicity (c)	III	0.6176	61.76%
Estrogen receptor binding	-	0.5345	53.45%
Androgen receptor binding	+	0.6439	64.39%
Thyroid receptor binding	-	0.5161	51.61%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5529	55.29%
PPAR gamma	+	0.5743	57.43%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9174	91.74%

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	98.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.87%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	85.08%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.00%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.33%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.93%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.17%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	81.84%	89.63%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.36%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	81.32%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.35%	86.33%

Plants that contains it

• Uncaria attenuata

Cross-Links

• PubChem: 14565317
• LOTUS: LTS0272928
• wikiData: Q105362373