Sainfuran

Details

• Internal ID: 78d0a028-1413-46f3-98c0-31b9550c72bd
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(2-hydroxy-4-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol
• SMILES (Canonical): COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O
• SMILES (Isomeric): COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O
• InChI: InChI=1S/C16H14O5/c1-19-10-3-4-11(12(17)7-10)15-6-9-5-13(18)16(20-2)8-14(9)21-15/h3-8,17-18H,1-2H3
• InChI Key: BVSPXSLCUKWRNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 90664-32-7
• 2-(2-hydroxy-4-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol
• C08974
• CHEBI:8998
• DTXSID30920242
• LMPK12160040
• Q27108210
• 5-Benzofuranol, 2-(2-hydroxy-4-methoxyphenyl)-6-methoxy-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7435	74.35%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7499	74.99%
OATP2B1 inhibitior	-	0.5775	57.75%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5995	59.95%
P-glycoprotein inhibitior	+	0.5876	58.76%
P-glycoprotein substrate	-	0.7247	72.47%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4038	40.38%
CYP3A4 inhibition	-	0.5808	58.08%
CYP2C9 inhibition	+	0.8944	89.44%
CYP2C19 inhibition	+	0.9181	91.81%
CYP2D6 inhibition	-	0.5954	59.54%
CYP1A2 inhibition	+	0.8881	88.81%
CYP2C8 inhibition	+	0.6602	66.02%
CYP inhibitory promiscuity	+	0.9368	93.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Warning	0.3621	36.21%
Eye corrosion	-	0.9874	98.74%
Eye irritation	+	0.6346	63.46%
Skin irritation	-	0.7313	73.13%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6335	63.35%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.7216	72.16%
skin sensitisation	-	0.8658	86.58%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6047	60.47%
Acute Oral Toxicity (c)	III	0.5903	59.03%
Estrogen receptor binding	+	0.9356	93.56%
Androgen receptor binding	+	0.8063	80.63%
Thyroid receptor binding	+	0.7287	72.87%
Glucocorticoid receptor binding	+	0.8885	88.85%
Aromatase binding	+	0.8848	88.48%
PPAR gamma	+	0.8297	82.97%
Honey bee toxicity	-	0.9273	92.73%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5951	59.51%
Fish aquatic toxicity	+	0.9408	94.08%

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	98.00%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.31%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.27%	99.15%
CHEMBL4208	P20618	Proteasome component C5	92.68%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.85%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.49%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.75%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.74%	90.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.30%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	83.58%	93.31%
CHEMBL3194	P02766	Transthyretin	82.37%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.90%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.83%	92.94%
CHEMBL242	Q92731	Estrogen receptor beta	80.09%	98.35%

Plants that contains it

• Albizia altissima
• Artocarpus altilis
• Bupleurum chinense
• Centaurea solstitialis
• Cosmos diversifolius
• Cryptocarya oblata
• Curcuma caesia
• Erythrina pallida
• Eucalyptus radiata subsp. radiata
• Hedysarum polybotrys
• Inga velutina
• Lactuca serriola
• Lagochilus leiacanthus
• Ocimum africanum
• Onobrychis viciifolia
• Phelline lucida
• Piptostigma fugax
• Rhododendron mucronatum
• Strychnos tricalysioides
• Trichodesma incanum
• Urochloa eminii
• Xanthorrhoea resinosa

Cross-Links

• PubChem: 185034
• NPASS: NPC287570
• LOTUS: LTS0143714
• wikiData: Q27108210