Deconin A

Details

• Internal ID: 50f21293-598f-4cbf-894f-6cbd2a99d695
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid
• InChI: InChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23)/t20-,21-/m1/s1
• InChI Key: PMMJBYVOCQEGKR-NHCUHLMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• (3R)-3-hydroxy-3-methyl-5-(4-((1S)-1,2,2-trimethylcyclopentyl)benzoyl)oxypentanoic acid
• (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid
• RefChem:131326
• CHEMBL3581619
• CHEBI:213695

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	+	0.6094	60.94%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9119	91.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6789	67.89%
P-glycoprotein inhibitior	-	0.6579	65.79%
P-glycoprotein substrate	-	0.7901	79.01%
CYP3A4 substrate	+	0.5625	56.25%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.7886	78.86%
CYP2C9 inhibition	-	0.6100	61.00%
CYP2C19 inhibition	-	0.8703	87.03%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.8271	82.71%
CYP2C8 inhibition	+	0.4565	45.65%
CYP inhibitory promiscuity	-	0.7727	77.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.7758	77.58%
Skin irritation	-	0.7754	77.54%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7359	73.59%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5175	51.75%
skin sensitisation	-	0.7926	79.26%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7305	73.05%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8992	89.92%
Acute Oral Toxicity (c)	III	0.4481	44.81%
Estrogen receptor binding	+	0.8513	85.13%
Androgen receptor binding	+	0.7819	78.19%
Thyroid receptor binding	+	0.7060	70.60%
Glucocorticoid receptor binding	-	0.5191	51.91%
Aromatase binding	+	0.8132	81.32%
PPAR gamma	+	0.6669	66.69%
Honey bee toxicity	-	0.9496	94.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9888	98.88%

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	96.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.78%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.43%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.76%	91.07%
CHEMBL1951	P21397	Monoamine oxidase A	82.67%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.64%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.32%	95.56%
CHEMBL5028	O14672	ADAM10	80.91%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178986
• LOTUS: LTS0022331
• wikiData: Q77560559