Clonostalactam

Details

• Internal ID: afccd237-4678-49f9-86ac-39629475979c
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones
• IUPAC Name: (3S,4S,5S)-3,4-dihydroxy-5-methyl-3-oct-4-enoylpyrrolidin-2-one
• SMILES (Canonical): CCCC=CCCC(=O)C1(C(C(NC1=O)C)O)O
• SMILES (Isomeric): CCCC=CCCC(=O)[C@]1([C@H]([C@@H](NC1=O)C)O)O
• InChI: InChI=1S/C13H21NO4/c1-3-4-5-6-7-8-10(15)13(18)11(16)9(2)14-12(13)17/h5-6,9,11,16,18H,3-4,7-8H2,1-2H3,(H,14,17)/t9-,11-,13+/m0/s1
• InChI Key: QHDPHOFJMMOQEF-XHVZSJERSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₄
• Molecular Weight: 255.31 g/mol
• Exact Mass: 255.14705815 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.30
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7350	73.50%
Caco-2	-	0.7083	70.83%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8020	80.20%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.8326	83.26%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	-	0.8398	83.98%
P-glycoprotein inhibitior	-	0.9444	94.44%
P-glycoprotein substrate	-	0.8013	80.13%
CYP3A4 substrate	-	0.5494	54.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.9556	95.56%
CYP2C9 inhibition	-	0.8854	88.54%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.8640	86.40%
CYP2C8 inhibition	-	0.8980	89.80%
CYP inhibitory promiscuity	-	0.9401	94.01%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.6317	63.17%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9898	98.98%
Skin irritation	-	0.7604	76.04%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5092	50.92%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6074	60.74%
skin sensitisation	-	0.8464	84.64%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.5758	57.58%
Estrogen receptor binding	-	0.7180	71.80%
Androgen receptor binding	-	0.6952	69.52%
Thyroid receptor binding	-	0.6259	62.59%
Glucocorticoid receptor binding	-	0.4759	47.59%
Aromatase binding	-	0.6773	67.73%
PPAR gamma	-	0.5897	58.97%
Honey bee toxicity	-	0.9430	94.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.6503	65.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.84%	98.59%
CHEMBL221	P23219	Cyclooxygenase-1	88.48%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.30%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.38%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.48%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.60%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.84%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682313
• LOTUS: LTS0197128
• wikiData: Q105220867