Robillafuran

Details

• Internal ID: 46c4f565-283e-4b0e-97f2-00e3662a5412
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters
• IUPAC Name: methyl 5-[(E)-but-2-en-2-yl]furan-2-carboxylate
• SMILES (Canonical): CC=C(C)C1=CC=C(O1)C(=O)OC
• SMILES (Isomeric): C/C=C(\C)/C1=CC=C(O1)C(=O)OC
• InChI: InChI=1S/C10H12O3/c1-4-7(2)8-5-6-9(13-8)10(11)12-3/h4-6H,1-3H3/b7-4+
• InChI Key: LHCOUCTYTUVKNR-QPJJXVBHSA-N
• Popularity: 1 reference 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): 39.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.8597	85.97%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6778	67.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9263	92.63%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.9483	94.83%
CYP3A4 substrate	-	0.6398	63.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.9135	91.35%
CYP2C9 inhibition	-	0.8631	86.31%
CYP2C19 inhibition	-	0.6631	66.31%
CYP2D6 inhibition	-	0.9391	93.91%
CYP1A2 inhibition	+	0.5343	53.43%
CYP2C8 inhibition	-	0.6196	61.96%
CYP inhibitory promiscuity	+	0.7267	72.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7254	72.54%
Carcinogenicity (trinary)	Non-required	0.4383	43.83%
Eye corrosion	-	0.6914	69.14%
Eye irritation	+	0.8742	87.42%
Skin irritation	-	0.6870	68.70%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4344	43.44%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5663	56.63%
skin sensitisation	+	0.6774	67.74%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6590	65.90%
Acute Oral Toxicity (c)	III	0.5550	55.50%
Estrogen receptor binding	-	0.7561	75.61%
Androgen receptor binding	-	0.8038	80.38%
Thyroid receptor binding	-	0.8153	81.53%
Glucocorticoid receptor binding	-	0.7292	72.92%
Aromatase binding	-	0.6279	62.79%
PPAR gamma	-	0.8185	81.85%
Honey bee toxicity	-	0.8772	87.72%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7966	79.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.39%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	89.25%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.07%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.55%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.12%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.85%	81.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.62%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.56%	85.30%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.53%	96.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.01%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	80.42%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589515
• LOTUS: LTS0272015
• wikiData: Q105151680