4-Pent-2-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Details

• Internal ID: 60d44892-4c39-49fc-bf67-9e37f8c7ac28
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-pent-2-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES (Canonical): CCC=CCC1CCC2C1CC(=O)O2
• SMILES (Isomeric): CCC=CCC1CCC2C1CC(=O)O2
• InChI: InChI=1S/C12H18O2/c1-2-3-4-5-9-6-7-11-10(9)8-12(13)14-11/h3-4,9-11H,2,5-8H2,1H3
• InChI Key: DCQZMWBXPSZSHE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.6467	64.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.7517	75.17%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8267	82.67%
P-glycoprotein inhibitior	-	0.9588	95.88%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	-	0.5603	56.03%
CYP2C9 substrate	-	0.8337	83.37%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.9233	92.33%
CYP2C9 inhibition	-	0.8847	88.47%
CYP2C19 inhibition	-	0.5894	58.94%
CYP2D6 inhibition	-	0.9584	95.84%
CYP1A2 inhibition	-	0.5650	56.50%
CYP2C8 inhibition	-	0.9085	90.85%
CYP inhibitory promiscuity	-	0.8171	81.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5610	56.10%
Eye corrosion	+	0.5081	50.81%
Eye irritation	-	0.6068	60.68%
Skin irritation	-	0.6667	66.67%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4025	40.25%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.6732	67.32%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5295	52.95%
Acute Oral Toxicity (c)	III	0.9011	90.11%
Estrogen receptor binding	-	0.8430	84.30%
Androgen receptor binding	-	0.7182	71.82%
Thyroid receptor binding	-	0.7666	76.66%
Glucocorticoid receptor binding	-	0.6561	65.61%
Aromatase binding	-	0.8356	83.56%
PPAR gamma	-	0.7701	77.01%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7664	76.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.42%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.25%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.00%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.52%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.47%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85404933
• LOTUS: LTS0112399
• wikiData: Q104975791