Stemofuran H

Details

• Internal ID: 88cbe0b5-2913-446c-88cb-f8f705a55dde
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3-hydroxy-5-methoxy-2,4,6-trimethylphenyl)-5-methyl-1-benzofuran-4-ol
• SMILES (Canonical): CC1=C(C2=C(C=C1)OC(=C2)C3=C(C(=C(C(=C3C)OC)C)O)C)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1)OC(=C2)C3=C(C(=C(C(=C3C)OC)C)O)C)O
• InChI: InChI=1S/C19H20O4/c1-9-6-7-14-13(17(9)20)8-15(23-14)16-10(2)18(21)12(4)19(22-5)11(16)3/h6-8,20-21H,1-5H3
• InChI Key: SSVROKZRNCIQNZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6610	66.10%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7809	78.09%
OATP2B1 inhibitior	-	0.5738	57.38%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7037	70.37%
P-glycoprotein inhibitior	-	0.5823	58.23%
P-glycoprotein substrate	-	0.7961	79.61%
CYP3A4 substrate	+	0.5162	51.62%
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	+	0.7822	78.22%
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	+	0.5998	59.98%
Skin irritation	-	0.8097	80.97%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9300	93.00%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9662	96.62%
Acute Oral Toxicity (c)	III	0.5339	53.39%
Estrogen receptor binding	+	0.7942	79.42%
Androgen receptor binding	+	0.7741	77.41%
Thyroid receptor binding	+	0.6541	65.41%
Glucocorticoid receptor binding	+	0.7900	79.00%
Aromatase binding	+	0.8005	80.05%
PPAR gamma	+	0.8006	80.06%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.8000	80.00%
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	99.16%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.22%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.22%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.70%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.60%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.76%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.14%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.41%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.84%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%
CHEMBL1871	P10275	Androgen Receptor	80.34%	96.43%

Plants that contains it

• Stemona collinsae

Cross-Links

• PubChem: 11066935
• LOTUS: LTS0255959
• wikiData: Q105259986