3-[2-(5,6-Dimethylhept-3-en-2-yl)-1-methyl-5-oxocyclopentyl]propanoic acid

Details

• Internal ID: 73e5d79b-8518-41f3-a118-f8f5b5d3f74e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-[2-(5,6-dimethylhept-3-en-2-yl)-1-methyl-5-oxocyclopentyl]propanoic acid
• SMILES (Canonical): CC(C)C(C)C=CC(C)C1CCC(=O)C1(C)CCC(=O)O
• SMILES (Isomeric): CC(C)C(C)C=CC(C)C1CCC(=O)C1(C)CCC(=O)O
• InChI: InChI=1S/C18H30O3/c1-12(2)13(3)6-7-14(4)15-8-9-16(19)18(15,5)11-10-17(20)21/h6-7,12-15H,8-11H2,1-5H3,(H,20,21)
• InChI Key: GTKVZLUPHRHIRN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5856	58.56%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8639	86.39%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8935	89.35%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6536	65.36%
P-glycoprotein inhibitior	-	0.8536	85.36%
P-glycoprotein substrate	-	0.8991	89.91%
CYP3A4 substrate	+	0.5079	50.79%
CYP2C9 substrate	-	0.5999	59.99%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.8891	88.91%
CYP2C9 inhibition	-	0.9063	90.63%
CYP2C19 inhibition	-	0.9430	94.30%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.9394	93.94%
CYP2C8 inhibition	-	0.9068	90.68%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.7144	71.44%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.9464	94.64%
Skin irritation	+	0.5909	59.09%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6049	60.49%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5999	59.99%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8064	80.64%
Acute Oral Toxicity (c)	I	0.3718	37.18%
Estrogen receptor binding	-	0.7835	78.35%
Androgen receptor binding	-	0.6495	64.95%
Thyroid receptor binding	-	0.5609	56.09%
Glucocorticoid receptor binding	-	0.5413	54.13%
Aromatase binding	-	0.7324	73.24%
PPAR gamma	-	0.5546	55.46%
Honey bee toxicity	-	0.9441	94.41%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9816	98.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.24%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.06%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.37%	83.57%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.25%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.98%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.77%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.46%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.80%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	82.55%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814734
• LOTUS: LTS0257364
• wikiData: Q104167466