2-(2-Formyl-3-methylcyclopentyl)prop-1-enyl acetate

Details

• Internal ID: b84c225b-440a-439d-a0e7-e85be2f9e0bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2-(2-formyl-3-methylcyclopentyl)prop-1-enyl acetate
• SMILES (Canonical): CC1CCC(C1C=O)C(=COC(=O)C)C
• SMILES (Isomeric): CC1CCC(C1C=O)C(=COC(=O)C)C
• InChI: InChI=1S/C12H18O3/c1-8-4-5-11(12(8)6-13)9(2)7-15-10(3)14/h6-8,11-12H,4-5H2,1-3H3
• InChI Key: UEUJPLMGCWARDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.5424	54.24%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6125	61.25%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9266	92.66%
P-glycoprotein inhibitior	-	0.9443	94.43%
P-glycoprotein substrate	-	0.8472	84.72%
CYP3A4 substrate	+	0.5203	52.03%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.9555	95.55%
CYP2C9 inhibition	-	0.8732	87.32%
CYP2C19 inhibition	-	0.8528	85.28%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	-	0.7249	72.49%
CYP2C8 inhibition	-	0.8405	84.05%
CYP inhibitory promiscuity	-	0.7988	79.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6650	66.50%
Carcinogenicity (trinary)	Non-required	0.5576	55.76%
Eye corrosion	-	0.8067	80.67%
Eye irritation	-	0.8727	87.27%
Skin irritation	+	0.6405	64.05%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6102	61.02%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.6724	67.24%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8017	80.17%
Estrogen receptor binding	-	0.7435	74.35%
Androgen receptor binding	-	0.7249	72.49%
Thyroid receptor binding	-	0.7795	77.95%
Glucocorticoid receptor binding	-	0.7351	73.51%
Aromatase binding	-	0.8492	84.92%
PPAR gamma	-	0.7932	79.32%
Honey bee toxicity	-	0.8344	83.44%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9912	99.12%

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	94.61%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.09%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.96%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.03%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.46%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.21%	95.89%

Plants that contains it

• Nepeta ciliaris

Cross-Links

• PubChem: 162912431
• LOTUS: LTS0049832
• wikiData: Q105271152