CID 74156862

Details

• Internal ID: ca680446-7794-4b63-8d1c-9be042f72128
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC2C3C(CCCC3(C14CCC5(O4)CC(OC5)O)C)(C(=O)O2)C
• SMILES (Isomeric): CC1CC2C3C(CCCC3(C14CCC5(O4)CC(OC5)O)C)(C(=O)O2)C
• InChI: InChI=1S/C20H30O5/c1-12-9-13-15-17(2,16(22)24-13)5-4-6-18(15,3)20(12)8-7-19(25-20)10-14(21)23-11-19/h12-15,21H,4-11H2,1-3H3
• InChI Key: IACFKHAQKGTVTR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	+	0.6681	66.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7665	76.65%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8707	87.07%
OATP1B3 inhibitior	+	0.8762	87.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5148	51.48%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7574	75.74%
P-glycoprotein substrate	-	0.6567	65.67%
CYP3A4 substrate	+	0.6489	64.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.8304	83.04%
CYP2C9 inhibition	-	0.8662	86.62%
CYP2C19 inhibition	-	0.8732	87.32%
CYP2D6 inhibition	-	0.9717	97.17%
CYP1A2 inhibition	-	0.8431	84.31%
CYP2C8 inhibition	-	0.6898	68.98%
CYP inhibitory promiscuity	-	0.9801	98.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9493	94.93%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5478	54.78%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9257	92.57%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6624	66.24%
Acute Oral Toxicity (c)	III	0.4316	43.16%
Estrogen receptor binding	+	0.9150	91.50%
Androgen receptor binding	+	0.6900	69.00%
Thyroid receptor binding	+	0.7610	76.10%
Glucocorticoid receptor binding	+	0.8502	85.02%
Aromatase binding	+	0.9201	92.01%
PPAR gamma	+	0.6242	62.42%
Honey bee toxicity	-	0.8203	82.03%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9374	93.74%

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	93.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.16%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.72%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.96%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.22%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.03%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.00%	95.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.77%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.70%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.35%	86.33%

Plants that contains it

• Marrubium cylleneum

Cross-Links

• PubChem: 74156862
• LOTUS: LTS0024767
• wikiData: Q105036012