Parvifuran

Details

• Internal ID: e135fa5b-e0bf-4a76-b511-8f471943d54c
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 6-methoxy-3-methyl-2-phenyl-1-benzofuran-5-ol
• SMILES (Canonical): CC1=C(OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3
• SMILES (Isomeric): CC1=C(OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3
• InChI: InChI=1S/C16H14O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-9,17H,1-2H3
• InChI Key: RICORHDCMSYMOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 69470-93-5
• 6-Methoxy-3-methyl-2-phenylbenzofuran-5-ol
• 5-Hydroxy-6-methoxy-3-methyl-2-phenylbenzofuran
• ghl.PD_Mitscher_leg0.1055
• starbld0010209
• LMPK12160051
• AKOS040762165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6320	63.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7534	75.34%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9691	96.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5447	54.47%
P-glycoprotein inhibitior	-	0.4380	43.80%
P-glycoprotein substrate	-	0.7547	75.47%
CYP3A4 substrate	-	0.5343	53.43%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.3733	37.33%
CYP3A4 inhibition	-	0.6839	68.39%
CYP2C9 inhibition	+	0.7695	76.95%
CYP2C19 inhibition	+	0.9048	90.48%
CYP2D6 inhibition	-	0.7766	77.66%
CYP1A2 inhibition	+	0.9100	91.00%
CYP2C8 inhibition	+	0.8329	83.29%
CYP inhibitory promiscuity	+	0.8963	89.63%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8608	86.08%
Carcinogenicity (trinary)	Warning	0.4189	41.89%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6803	68.03%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4442	44.42%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	-	0.6178	61.78%
skin sensitisation	-	0.8020	80.20%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8651	86.51%
Acute Oral Toxicity (c)	III	0.6624	66.24%
Estrogen receptor binding	+	0.9549	95.49%
Androgen receptor binding	+	0.7387	73.87%
Thyroid receptor binding	+	0.7398	73.98%
Glucocorticoid receptor binding	+	0.8312	83.12%
Aromatase binding	+	0.8810	88.10%
PPAR gamma	+	0.8312	83.12%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9202	92.02%

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	98.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.45%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.13%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.41%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.40%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.82%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.06%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.91%	94.03%
CHEMBL1255126	O15151	Protein Mdm4	82.77%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.06%	99.23%

Plants that contains it

• Dalbergia louvelii
• Dalbergia parviflora

Cross-Links

• PubChem: 5314863
• LOTUS: LTS0234677
• wikiData: Q105236756