10-Ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid

Details

• Internal ID: a9a33d5b-138e-4c83-afef-91b0083b52ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 10-ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid
• InChI: InChI=1S/C15H20O4/c1-4-10-9(3)13(17)8(2)7-15(10)11(14(18)19)5-6-12(15)16/h8,11H,4-7H2,1-3H3,(H,18,19)
• InChI Key: LFDLVXYMKUPPOT-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 955949-53-8
• 10-ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid
• CHEBI:182910
• AKOS040734034
• NCGC00380991-01
• NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.6689	66.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8208	82.08%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8860	88.60%
P-glycoprotein inhibitior	-	0.9171	91.71%
P-glycoprotein substrate	-	0.8372	83.72%
CYP3A4 substrate	+	0.5209	52.09%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.9082	90.82%
CYP3A4 inhibition	-	0.7305	73.05%
CYP2C9 inhibition	-	0.9203	92.03%
CYP2C19 inhibition	-	0.9187	91.87%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.9098	90.98%
CYP2C8 inhibition	-	0.7705	77.05%
CYP inhibitory promiscuity	-	0.9175	91.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9323	93.23%
Carcinogenicity (trinary)	Non-required	0.6450	64.50%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.6257	62.57%
Skin irritation	+	0.6590	65.90%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7349	73.49%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6475	64.75%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6480	64.80%
Acute Oral Toxicity (c)	III	0.4645	46.45%
Estrogen receptor binding	-	0.6269	62.69%
Androgen receptor binding	-	0.4903	49.03%
Thyroid receptor binding	-	0.6418	64.18%
Glucocorticoid receptor binding	-	0.5064	50.64%
Aromatase binding	-	0.8391	83.91%
PPAR gamma	-	0.6340	63.40%
Honey bee toxicity	-	0.9681	96.81%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.15%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	90.91%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.90%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.26%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.55%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.83%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.26%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.83%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60208865
• LOTUS: LTS0066746
• wikiData: Q104170889