Deconin D

Details

• Internal ID: 77f99caf-e19c-4d91-86d4-46dd760188d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid
• InChI: InChI=1S/C21H30O6/c1-19(2)10-9-16(22)21(19,4)15-7-5-14(6-8-15)18(25)27-12-11-20(3,26)13-17(23)24/h5-8,16,22,26H,9-13H2,1-4H3,(H,23,24)/t16-,20-,21+/m1/s1
• InChI Key: UYLYUHNDNNVOPJ-HBGVWJBISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₆
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.20423867 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL3581622

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9543	95.43%
Caco-2	+	0.5796	57.96%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9139	91.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8542	85.42%
BSEP inhibitior	-	0.5114	51.14%
P-glycoprotein inhibitior	-	0.6348	63.48%
P-glycoprotein substrate	-	0.6527	65.27%
CYP3A4 substrate	+	0.6194	61.94%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.5790	57.90%
CYP2C19 inhibition	-	0.8946	89.46%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.8539	85.39%
CYP2C8 inhibition	+	0.4831	48.31%
CYP inhibitory promiscuity	-	0.8897	88.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6594	65.94%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8950	89.50%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.8024	80.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8019	80.19%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	-	0.8347	83.47%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.9264	92.64%
Acute Oral Toxicity (c)	III	0.3337	33.37%
Estrogen receptor binding	+	0.8706	87.06%
Androgen receptor binding	+	0.7248	72.48%
Thyroid receptor binding	+	0.7043	70.43%
Glucocorticoid receptor binding	+	0.6215	62.15%
Aromatase binding	+	0.8219	82.19%
PPAR gamma	+	0.7375	73.75%
Honey bee toxicity	-	0.9317	93.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9868	98.68%

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	97.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.72%	85.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.33%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.80%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	89.51%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.73%	95.89%
CHEMBL5028	O14672	ADAM10	84.64%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.22%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.48%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.09%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178989
• LOTUS: LTS0210577
• wikiData: Q77505954