Cladodionen

Details

• Internal ID: 62477106-9fe1-4e7c-bddb-fffeaff4b339
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 3-(2-methyl-2,3-dihydropyran-6-ylidene)-5-propan-2-ylidenepyrrolidine-2,4-dione
• SMILES (Canonical): CC1CC=CC(=C2C(=O)C(=C(C)C)NC2=O)O1
• SMILES (Isomeric): CC1CC=CC(=C2C(=O)C(=C(C)C)NC2=O)O1
• InChI: InChI=1S/C13H15NO3/c1-7(2)11-12(15)10(13(16)14-11)9-6-4-5-8(3)17-9/h4,6,8H,5H2,1-3H3,(H,14,16)
• InChI Key: SICSPZGTMAHWBZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NO₃
• Molecular Weight: 233.26 g/mol
• Exact Mass: 233.10519334 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL4754298

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8112	81.12%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7336	73.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8496	84.96%
P-glycoprotein inhibitior	-	0.9274	92.74%
P-glycoprotein substrate	-	0.8374	83.74%
CYP3A4 substrate	+	0.5222	52.22%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8905	89.05%
CYP3A4 inhibition	-	0.9676	96.76%
CYP2C9 inhibition	-	0.6390	63.90%
CYP2C19 inhibition	-	0.7098	70.98%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.7091	70.91%
CYP2C8 inhibition	-	0.9848	98.48%
CYP inhibitory promiscuity	-	0.7128	71.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5578	55.78%
Eye corrosion	-	0.9770	97.70%
Eye irritation	-	0.8597	85.97%
Skin irritation	-	0.7862	78.62%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5796	57.96%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.8010	80.10%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5212	52.12%
Acute Oral Toxicity (c)	III	0.5853	58.53%
Estrogen receptor binding	-	0.5400	54.00%
Androgen receptor binding	-	0.4941	49.41%
Thyroid receptor binding	-	0.6238	62.38%
Glucocorticoid receptor binding	-	0.7602	76.02%
Aromatase binding	+	0.5384	53.84%
PPAR gamma	-	0.5660	56.60%
Honey bee toxicity	-	0.8888	88.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.5599	55.99%

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	93.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.93%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.79%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.24%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.00%	93.04%
CHEMBL2581	P07339	Cathepsin D	84.98%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.91%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.17%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590582
• LOTUS: LTS0192177
• wikiData: Q104197321