Deconin E

Details

• Internal ID: acf9de88-501b-4edc-8c3c-1df5f61031d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-hydroxy-3-[4-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-2-methylpropanoic acid
• InChI: InChI=1S/C19H26O6/c1-17(2)9-14(20)10-18(17,3)13-7-5-12(6-8-13)15(21)25-11-19(4,24)16(22)23/h5-8,14,20,24H,9-11H2,1-4H3,(H,22,23)/t14-,18-,19?/m1/s1
• InChI Key: OEMQRFWSQMZDOR-QSFPRURJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 2-hydroxy-3-[4-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-2-methylpropanoic acid
• 2-hydroxy-3-(4-((1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl)benzoyl)oxy-2-methylpropanoic acid
• 2-Hydroxy-3-(4-((1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl)benzoyloxy)-2-methylpropanoate
• 2-Hydroxy-3-{4-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]benzoyloxy}-2-methylpropanoate
• RefChem:131330
• CHEMBL3581623
• CHEBI:226001

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	-	0.5975	59.75%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9155	91.55%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9154	91.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5854	58.54%
P-glycoprotein inhibitior	-	0.8172	81.72%
P-glycoprotein substrate	-	0.7120	71.20%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.8327	83.27%
CYP2C9 inhibition	-	0.8150	81.50%
CYP2C19 inhibition	-	0.9219	92.19%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.8228	82.28%
CYP2C8 inhibition	-	0.6536	65.36%
CYP inhibitory promiscuity	-	0.9748	97.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6222	62.22%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9417	94.17%
Skin irritation	-	0.8020	80.20%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7569	75.69%
Micronuclear	-	0.7026	70.26%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7412	74.12%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8778	87.78%
Acute Oral Toxicity (c)	III	0.5620	56.20%
Estrogen receptor binding	+	0.7581	75.81%
Androgen receptor binding	+	0.6966	69.66%
Thyroid receptor binding	+	0.5987	59.87%
Glucocorticoid receptor binding	+	0.7129	71.29%
Aromatase binding	+	0.7583	75.83%
PPAR gamma	+	0.6912	69.12%
Honey bee toxicity	-	0.9162	91.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9905	99.05%

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	97.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.66%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	89.49%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.54%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.02%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.20%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.79%	93.04%
CHEMBL4208	P20618	Proteasome component C5	81.69%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.75%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178990
• LOTUS: LTS0084954
• wikiData: Q77511290