2-Hexa-1,3-dienyl-2,6-dimethyl-5,6-dihydrofuro[2,3-b]pyran-3,4-dione

Details

• Internal ID: 527e3192-bbba-4f60-8f87-3d1f4d3833cf
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 2-hexa-1,3-dienyl-2,6-dimethyl-5,6-dihydrofuro[2,3-b]pyran-3,4-dione
• SMILES (Canonical): CCC=CC=CC1(C(=O)C2=C(O1)OC(CC2=O)C)C
• SMILES (Isomeric): CCC=CC=CC1(C(=O)C2=C(O1)OC(CC2=O)C)C
• InChI: InChI=1S/C15H18O4/c1-4-5-6-7-8-15(3)13(17)12-11(16)9-10(2)18-14(12)19-15/h5-8,10H,4,9H2,1-3H3
• InChI Key: CELZYTLJFHLTOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 4
• 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	+	0.9892	98.92%
Caco-2	+	0.8368	83.68%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6642	66.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8447	84.47%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4649	46.49%
P-glycoprotein inhibitior	-	0.8760	87.60%
P-glycoprotein substrate	-	0.7966	79.66%
CYP3A4 substrate	+	0.5380	53.80%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8224	82.24%
CYP3A4 inhibition	+	0.6071	60.71%
CYP2C9 inhibition	-	0.8647	86.47%
CYP2C19 inhibition	-	0.8327	83.27%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8166	81.66%
CYP2C8 inhibition	-	0.8232	82.32%
CYP inhibitory promiscuity	-	0.7852	78.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.3766	37.66%
Eye corrosion	-	0.9678	96.78%
Eye irritation	-	0.7386	73.86%
Skin irritation	-	0.5832	58.32%
Skin corrosion	-	0.8683	86.83%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4107	41.07%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.6839	68.39%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5982	59.82%
Acute Oral Toxicity (c)	III	0.5842	58.42%
Estrogen receptor binding	-	0.6220	62.20%
Androgen receptor binding	+	0.5529	55.29%
Thyroid receptor binding	-	0.5999	59.99%
Glucocorticoid receptor binding	-	0.5795	57.95%
Aromatase binding	-	0.5293	52.93%
PPAR gamma	-	0.5548	55.48%
Honey bee toxicity	-	0.7444	74.44%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9247	92.47%

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	92.03%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.51%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	87.09%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.81%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.64%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	84.26%	97.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.52%	94.80%
CHEMBL1937	Q92769	Histone deacetylase 2	81.80%	94.75%
CHEMBL2581	P07339	Cathepsin D	81.57%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.02%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.03%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129070
• LOTUS: LTS0145501
• wikiData: Q103817657