1,4,5,8,8a,10,11,11a-Octahydrocyclopenta[d]oxecine-2,9-dione

Details

• Internal ID: b2abe0f9-3276-45a1-a444-1f4671de9f5a
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione
• SMILES (Canonical): C1COC(=O)CC2CCC(=O)C2CC=C1
• SMILES (Isomeric): C1COC(=O)CC2CCC(=O)C2CC=C1
• InChI: InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2
• InChI Key: DINQMNROFIPFOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7016	70.16%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6183	61.83%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8605	86.05%
P-glycoprotein inhibitior	-	0.9814	98.14%
P-glycoprotein substrate	-	0.9375	93.75%
CYP3A4 substrate	-	0.5647	56.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8212	82.12%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.8915	89.15%
CYP2C19 inhibition	-	0.8385	83.85%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.7576	75.76%
CYP2C8 inhibition	-	0.8688	86.88%
CYP inhibitory promiscuity	-	0.9699	96.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.6962	69.62%
Eye corrosion	+	0.7184	71.84%
Eye irritation	+	0.8293	82.93%
Skin irritation	-	0.7348	73.48%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5598	55.98%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7731	77.31%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6520	65.20%
Acute Oral Toxicity (c)	III	0.4378	43.78%
Estrogen receptor binding	-	0.7797	77.97%
Androgen receptor binding	+	0.5506	55.06%
Thyroid receptor binding	-	0.8744	87.44%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7491	74.91%
PPAR gamma	-	0.6965	69.65%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7288	72.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.38%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.01%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.67%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.26%	94.45%

Plants that contains it

• Jasminum grandiflorum

Cross-Links

• PubChem: 74817197
• LOTUS: LTS0204860
• wikiData: Q104981518