Preussiafuran B

Details

• Internal ID: d7a2da1e-bbaa-446f-93c0-753b80dc79fa
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 4,7,8-trihydroxy-5,10-dimethyl-1,3-dihydro-[2]benzofuro[5,6-b][1]benzofuran-6-carboxylic acid
• InChI: InChI=1S/C17H14O7/c1-5-7-3-23-4-8(7)12(18)11-9-6(2)10(17(21)22)13(19)14(20)16(9)24-15(5)11/h18-20H,3-4H2,1-2H3,(H,21,22)
• InChI Key: AEAOLRJWRKFEIC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 4,7,8-trihydroxy-5,10-dimethyl-1,3-dihydroisobenzofuro[5,6-b]benzofuran-6-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8963	89.63%
Caco-2	-	0.6454	64.54%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6616	66.16%
OATP2B1 inhibitior	-	0.5646	56.46%
OATP1B1 inhibitior	+	0.8413	84.13%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7286	72.86%
P-glycoprotein inhibitior	-	0.8269	82.69%
P-glycoprotein substrate	-	0.8082	80.82%
CYP3A4 substrate	-	0.5221	52.21%
CYP2C9 substrate	-	0.6129	61.29%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.5139	51.39%
CYP2C9 inhibition	-	0.7075	70.75%
CYP2C19 inhibition	-	0.6766	67.66%
CYP2D6 inhibition	-	0.8814	88.14%
CYP1A2 inhibition	-	0.6102	61.02%
CYP2C8 inhibition	-	0.6903	69.03%
CYP inhibitory promiscuity	-	0.7224	72.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5857	58.57%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.6331	63.31%
Skin irritation	-	0.7552	75.52%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6061	60.61%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7945	79.45%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6919	69.19%
Acute Oral Toxicity (c)	III	0.5119	51.19%
Estrogen receptor binding	+	0.7705	77.05%
Androgen receptor binding	+	0.5320	53.20%
Thyroid receptor binding	-	0.6655	66.55%
Glucocorticoid receptor binding	+	0.7496	74.96%
Aromatase binding	-	0.5630	56.30%
PPAR gamma	+	0.7337	73.37%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	91.18%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.09%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.46%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.79%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.38%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.53%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	80.12%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 81689923
• LOTUS: LTS0057804
• wikiData: Q103816030