2-Cyclopentene-1-acetaldehyde, 2-formyl-alpha,3-dimethyl-

Details

• Internal ID: d58bc0ea-873d-4320-8f59-d553e9cb15c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2-methyl-5-(1-oxopropan-2-yl)cyclopentene-1-carbaldehyde
• SMILES (Canonical): CC1=C(C(CC1)C(C)C=O)C=O
• SMILES (Isomeric): CC1=C(C(CC1)C(C)C=O)C=O
• InChI: InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-6,8-9H,3-4H2,1-2H3
• InChI Key: OPYIDDKLXUUEPE-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• SCHEMBL1300848
• OPYIDDKLXUUEPE-UHFFFAOYSA-N
• 2-(2-formyl-3-methyl-2-cyclopentenyl)propanal
• 2-Methyl-5-(1-methyl-2-oxoethyl)-1-cyclopentene-1-carbaldehyde #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6926	69.26%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.3864	38.64%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9425	94.25%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9794	97.94%
P-glycoprotein substrate	-	0.8907	89.07%
CYP3A4 substrate	-	0.5965	59.65%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.9800	98.00%
CYP2C9 inhibition	-	0.9134	91.34%
CYP2C19 inhibition	-	0.8816	88.16%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.7155	71.55%
CYP2C8 inhibition	-	0.9870	98.70%
CYP inhibitory promiscuity	-	0.8331	83.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5712	57.12%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.5910	59.10%
Skin irritation	+	0.8012	80.12%
Skin corrosion	-	0.6617	66.17%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4672	46.72%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.9081	90.81%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5502	55.02%
Acute Oral Toxicity (c)	III	0.8639	86.39%
Estrogen receptor binding	-	0.9344	93.44%
Androgen receptor binding	-	0.8101	81.01%
Thyroid receptor binding	-	0.8653	86.53%
Glucocorticoid receptor binding	-	0.9305	93.05%
Aromatase binding	-	0.9169	91.69%
PPAR gamma	-	0.9122	91.22%
Honey bee toxicity	-	0.8977	89.77%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.43%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.01%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.29%	97.47%
CHEMBL1871	P10275	Androgen Receptor	84.00%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.36%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.31%	93.40%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.41%	99.18%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.39%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.30%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Actinidia polygama

Cross-Links

• PubChem: 557095
• LOTUS: LTS0167839
• wikiData: Q105196638