4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

Details

• Internal ID: af778059-ec2a-46f9-9bf1-80c1e9c65b19
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
• SMILES (Canonical): C=CC1COC=C2C1CCOC2=O
• SMILES (Isomeric): C=CC1COC=C2C1CCOC2=O
• InChI: InChI=1S/C10H12O3/c1-2-7-5-12-6-9-8(7)3-4-13-10(9)11/h2,6-8H,1,3-5H2
• InChI Key: UOMUHNNOLZVNSH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.5571	55.71%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6159	61.59%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9169	91.69%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.9454	94.54%
CYP3A4 substrate	-	0.5298	52.98%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8180	81.80%
CYP3A4 inhibition	-	0.7929	79.29%
CYP2C9 inhibition	-	0.8816	88.16%
CYP2C19 inhibition	-	0.6795	67.95%
CYP2D6 inhibition	-	0.8646	86.46%
CYP1A2 inhibition	-	0.6531	65.31%
CYP2C8 inhibition	-	0.8681	86.81%
CYP inhibitory promiscuity	-	0.8773	87.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6255	62.55%
Eye corrosion	-	0.7340	73.40%
Eye irritation	+	0.9433	94.33%
Skin irritation	-	0.7502	75.02%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5917	59.17%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7024	70.24%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6960	69.60%
Acute Oral Toxicity (c)	III	0.5166	51.66%
Estrogen receptor binding	-	0.8378	83.78%
Androgen receptor binding	-	0.5941	59.41%
Thyroid receptor binding	-	0.7318	73.18%
Glucocorticoid receptor binding	-	0.6168	61.68%
Aromatase binding	-	0.8188	81.88%
PPAR gamma	-	0.8065	80.65%
Honey bee toxicity	-	0.7043	70.43%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9331	93.31%

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	92.94%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL4530	P00488	Coagulation factor XIII	85.63%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.39%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.38%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.19%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%

Plants that contains it

• Strychnos cathayensis

Cross-Links

• PubChem: 73810073
• LOTUS: LTS0109434
• wikiData: Q105276464