CID 162964844

Details

• Internal ID: accfbf83-3d70-45d0-8eb8-5da9019b11fd
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• InChI: InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19+,20-/m1/s1
• InChI Key: OQLCWZJEAYGVQE-TYOHIEAGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.7705	77.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6842	68.42%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.8759	87.59%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6679	66.79%
P-glycoprotein inhibitior	-	0.6518	65.18%
P-glycoprotein substrate	-	0.6828	68.28%
CYP3A4 substrate	+	0.6142	61.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.8376	83.76%
CYP2C9 inhibition	-	0.9389	93.89%
CYP2C19 inhibition	-	0.8906	89.06%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.7545	75.45%
CYP2C8 inhibition	-	0.6027	60.27%
CYP inhibitory promiscuity	-	0.9213	92.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4978	49.78%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9610	96.10%
Skin irritation	-	0.5803	58.03%
Skin corrosion	-	0.9125	91.25%
Ames mutagenesis	-	0.5170	51.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7165	71.65%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6032	60.32%
skin sensitisation	-	0.8773	87.73%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6838	68.38%
Acute Oral Toxicity (c)	III	0.5406	54.06%
Estrogen receptor binding	+	0.9112	91.12%
Androgen receptor binding	+	0.6768	67.68%
Thyroid receptor binding	+	0.7758	77.58%
Glucocorticoid receptor binding	+	0.8354	83.54%
Aromatase binding	+	0.8404	84.04%
PPAR gamma	+	0.6374	63.74%
Honey bee toxicity	-	0.8221	82.21%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9842	98.42%

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	93.85%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.06%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.64%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.56%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.29%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.06%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.03%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.93%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.53%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.05%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.96%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.58%	97.79%

Plants that contains it

• Marrubium vulgare

Cross-Links

• PubChem: 162964844
• LOTUS: LTS0267744
• wikiData: Q105196947