2-(Methoxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid

Details

• Internal ID: 9fb4e420-54d5-45d9-8cb7-6bd0560046f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-(methoxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
• InChI: InChI=1S/C16H24O4/c1-15(2)8-16-10(14(18)19)5-4-9(15)11(16)6-13(17)12(16)7-20-3/h9-12H,4-8H2,1-3H3,(H,18,19)
• InChI Key: ZSKXGGRFBGTYFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.6939	69.39%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8420	84.20%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.8958	89.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6614	66.14%
BSEP inhibitior	-	0.8832	88.32%
P-glycoprotein inhibitior	-	0.8712	87.12%
P-glycoprotein substrate	-	0.8217	82.17%
CYP3A4 substrate	+	0.6130	61.30%
CYP2C9 substrate	+	0.5878	58.78%
CYP2D6 substrate	-	0.8549	85.49%
CYP3A4 inhibition	-	0.8466	84.66%
CYP2C9 inhibition	-	0.6478	64.78%
CYP2C19 inhibition	-	0.8700	87.00%
CYP2D6 inhibition	-	0.9695	96.95%
CYP1A2 inhibition	-	0.7914	79.14%
CYP2C8 inhibition	-	0.8102	81.02%
CYP inhibitory promiscuity	-	0.9807	98.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9120	91.20%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.7378	73.78%
Skin irritation	-	0.7347	73.47%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5469	54.69%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.8680	86.80%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6319	63.19%
Acute Oral Toxicity (c)	III	0.4320	43.20%
Estrogen receptor binding	+	0.7774	77.74%
Androgen receptor binding	+	0.7407	74.07%
Thyroid receptor binding	+	0.5474	54.74%
Glucocorticoid receptor binding	-	0.4860	48.60%
Aromatase binding	-	0.7193	71.93%
PPAR gamma	-	0.5816	58.16%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9689	96.89%

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	95.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.95%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.69%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.83%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.17%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.54%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.13%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.02%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72805976
• LOTUS: LTS0062644
• wikiData: Q104202750