4-Butanoyl-6-[(5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione

Details

• Internal ID: 72220d22-0a6a-43f3-96b4-ba197a462ea9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 4-butanoyl-6-[(5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione
• InChI: InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h12-13,16-17H,7-11H2,1-6H3
• InChI Key: ZHPLIOLOHFYBKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₈
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20971797 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	-	0.5644	56.44%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8144	81.44%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.7622	76.22%
OATP1B3 inhibitior	+	0.9733	97.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7895	78.95%
BSEP inhibitior	-	0.5191	51.91%
P-glycoprotein inhibitior	+	0.6753	67.53%
P-glycoprotein substrate	-	0.8140	81.40%
CYP3A4 substrate	-	0.5203	52.03%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.7111	71.11%
CYP2C9 inhibition	-	0.5600	56.00%
CYP2C19 inhibition	-	0.8459	84.59%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	-	0.8906	89.06%
CYP2C8 inhibition	-	0.9181	91.81%
CYP inhibitory promiscuity	-	0.8572	85.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7966	79.66%
Carcinogenicity (trinary)	Non-required	0.6013	60.13%
Eye corrosion	-	0.9072	90.72%
Eye irritation	-	0.8323	83.23%
Skin irritation	-	0.7324	73.24%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7569	75.69%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	-	0.5727	57.27%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6730	67.30%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6083	60.83%
Acute Oral Toxicity (c)	III	0.7181	71.81%
Estrogen receptor binding	+	0.7868	78.68%
Androgen receptor binding	-	0.5075	50.75%
Thyroid receptor binding	+	0.6825	68.25%
Glucocorticoid receptor binding	+	0.6899	68.99%
Aromatase binding	+	0.5319	53.19%
PPAR gamma	+	0.6732	67.32%
Honey bee toxicity	-	0.9652	96.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5932	59.32%
Fish aquatic toxicity	+	0.8848	88.48%

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	94.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.82%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	89.91%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	86.45%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.65%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.86%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.20%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

• Dryopteris wallichiana subsp. wallichiana

Cross-Links

• PubChem: 163011336
• LOTUS: LTS0050381
• wikiData: Q105375915