CID 73021613

Details

• Internal ID: d5ca13da-60bb-4097-af7d-05d2d699a025
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC(C2(C3(CCCC2(C14CC(OC4=O)C5=COC=C5)O)CO3)COC(=O)C)O
• SMILES (Isomeric): CC1CC(C2(C3(CCCC2(C14CC(OC4=O)C5=COC=C5)O)CO3)COC(=O)C)O
• InChI: InChI=1S/C22H28O8/c1-13-8-17(24)21(12-28-14(2)23)19(11-29-19)5-3-6-22(21,26)20(13)9-16(30-18(20)25)15-4-7-27-10-15/h4,7,10,13,16-17,24,26H,3,5-6,8-9,11-12H2,1-2H3
• InChI Key: DXODNKAZIJJHJD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₈
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.17841785 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9383	93.83%
Caco-2	-	0.7144	71.44%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8135	81.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8009	80.09%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8287	82.87%
BSEP inhibitior	-	0.6474	64.74%
P-glycoprotein inhibitior	-	0.6259	62.59%
P-glycoprotein substrate	+	0.5266	52.66%
CYP3A4 substrate	+	0.6680	66.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8354	83.54%
CYP3A4 inhibition	-	0.5309	53.09%
CYP2C9 inhibition	-	0.7313	73.13%
CYP2C19 inhibition	-	0.7938	79.38%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9105	91.05%
CYP2C8 inhibition	-	0.5603	56.03%
CYP inhibitory promiscuity	-	0.8653	86.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5747	57.47%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9406	94.06%
Skin irritation	-	0.7291	72.91%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7771	77.71%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7133	71.33%
skin sensitisation	-	0.9138	91.38%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7446	74.46%
Acute Oral Toxicity (c)	I	0.4992	49.92%
Estrogen receptor binding	+	0.9079	90.79%
Androgen receptor binding	+	0.7283	72.83%
Thyroid receptor binding	+	0.5363	53.63%
Glucocorticoid receptor binding	+	0.8039	80.39%
Aromatase binding	+	0.7642	76.42%
PPAR gamma	+	0.5243	52.43%
Honey bee toxicity	-	0.8041	80.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9884	98.84%

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	97.55%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.41%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.17%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.88%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.60%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.51%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.84%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.91%	82.69%
CHEMBL2581	P07339	Cathepsin D	87.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.48%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.07%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.62%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.69%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.57%	90.00%

Plants that contains it

• Teucrium fruticans

Cross-Links

• PubChem: 73021613
• LOTUS: LTS0016179
• wikiData: Q104991104