2-Methyl-5-(2-methylidene-7-oxo-6-bicyclo[3.2.1]octanylidene)-4-oxopentanoic acid

Details

• Internal ID: 1e761e98-b08e-4b73-92ba-5e19940ac1c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-methyl-5-(2-methylidene-7-oxo-6-bicyclo[3.2.1]octanylidene)-4-oxopentanoic acid
• SMILES (Canonical): CC(CC(=O)C=C1C2CCC(=C)C(C2)C1=O)C(=O)O
• SMILES (Isomeric): CC(CC(=O)C=C1C2CCC(=C)C(C2)C1=O)C(=O)O
• InChI: InChI=1S/C15H18O4/c1-8-3-4-10-6-12(8)14(17)13(10)7-11(16)5-9(2)15(18)19/h7,9-10,12H,1,3-6H2,2H3,(H,18,19)
• InChI Key: OFNHMEXSPYYSRR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	-	0.7672	76.72%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8260	82.60%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8570	85.70%
BSEP inhibitior	-	0.7938	79.38%
P-glycoprotein inhibitior	-	0.9621	96.21%
P-glycoprotein substrate	-	0.8838	88.38%
CYP3A4 substrate	-	0.5056	50.56%
CYP2C9 substrate	-	0.7314	73.14%
CYP2D6 substrate	-	0.9045	90.45%
CYP3A4 inhibition	-	0.9011	90.11%
CYP2C9 inhibition	-	0.9166	91.66%
CYP2C19 inhibition	-	0.9049	90.49%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.8583	85.83%
CYP2C8 inhibition	-	0.8888	88.88%
CYP inhibitory promiscuity	-	0.9729	97.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9166	91.66%
Carcinogenicity (trinary)	Non-required	0.6795	67.95%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.8624	86.24%
Skin irritation	-	0.5992	59.92%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7546	75.46%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.5893	58.93%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7257	72.57%
Acute Oral Toxicity (c)	III	0.5916	59.16%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7314	73.14%
Thyroid receptor binding	-	0.5494	54.94%
Glucocorticoid receptor binding	-	0.4948	49.48%
Aromatase binding	-	0.7526	75.26%
PPAR gamma	-	0.5137	51.37%
Honey bee toxicity	-	0.9063	90.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.78%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.74%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.82%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.63%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.03%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.52%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.00%	90.71%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.80%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.39%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.53%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162866852
• LOTUS: LTS0187778
• wikiData: Q104193325