Stemofuran G

Details

• Internal ID: c8aee951-5ed9-473a-af98-28d1b74fbc06
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3-hydroxy-5-methoxy-2,4-dimethylphenyl)-5-methyl-1-benzofuran-4-ol
• SMILES (Canonical): CC1=C(C2=C(C=C1)OC(=C2)C3=CC(=C(C(=C3C)O)C)OC)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1)OC(=C2)C3=CC(=C(C(=C3C)O)C)OC)O
• InChI: InChI=1S/C18H18O4/c1-9-5-6-14-13(17(9)19)8-16(22-14)12-7-15(21-4)11(3)18(20)10(12)2/h5-8,19-20H,1-4H3
• InChI Key: RWBWMAOKPGSLMN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL513458

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7061	70.61%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7809	78.09%
OATP2B1 inhibitior	-	0.5734	57.34%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6817	68.17%
P-glycoprotein inhibitior	-	0.5905	59.05%
P-glycoprotein substrate	-	0.6952	69.52%
CYP3A4 substrate	+	0.5178	51.78%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.3733	37.33%
CYP3A4 inhibition	-	0.7291	72.91%
CYP2C9 inhibition	+	0.7899	78.99%
CYP2C19 inhibition	+	0.8208	82.08%
CYP2D6 inhibition	-	0.7292	72.92%
CYP1A2 inhibition	+	0.9214	92.14%
CYP2C8 inhibition	+	0.8204	82.04%
CYP inhibitory promiscuity	+	0.9345	93.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Danger	0.3859	38.59%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.6377	63.77%
Skin irritation	-	0.8097	80.97%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6301	63.01%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	-	0.9300	93.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9398	93.98%
Acute Oral Toxicity (c)	III	0.5339	53.39%
Estrogen receptor binding	+	0.8581	85.81%
Androgen receptor binding	+	0.7705	77.05%
Thyroid receptor binding	+	0.7059	70.59%
Glucocorticoid receptor binding	+	0.8214	82.14%
Aromatase binding	+	0.7860	78.60%
PPAR gamma	+	0.8044	80.44%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9587	95.87%

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	95.03%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.64%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.75%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.71%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.98%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.17%	92.94%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.12%	93.65%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.48%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.85%	99.15%
CHEMBL2535	P11166	Glucose transporter	82.98%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.91%	82.38%
CHEMBL3194	P02766	Transthyretin	80.87%	90.71%

Plants that contains it

• Stemona collinsae

Cross-Links

• PubChem: 11748527
• LOTUS: LTS0273969
• wikiData: Q105246436