Mycousfuran B

Details

• Internal ID: fcaa8ad0-1698-4593-9e0b-19bf7253f65f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: (4aS,9bR)-8-acetyl-7,9-dihydroxy-3,4a-dimethoxy-6,9b-dimethyl-4H-dibenzofuran-1-one
• InChI: InChI=1S/C18H20O7/c1-8-14(21)12(9(2)19)15(22)13-16(8)25-18(24-5)7-10(23-4)6-11(20)17(13,18)3/h6,21-22H,7H2,1-5H3/t17-,18-/m0/s1
• InChI Key: CQNUVEWNKCFRQU-ROUUACIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₇
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• RefChem:160342
• (4aS,9bR)-8-acetyl-7,9-dihydroxy-3,4a-dimethoxy-6,9b-dimethyl-4H-dibenzofuran-1-one
• CHEBI:208587
• (4aS,9bR)-8-acetyl-7,9-dihydroxy-3,4a-dimethoxy-6,9b-dimethyl-4H-dibenzouran-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.6513	65.13%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6707	67.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8276	82.76%
OATP1B3 inhibitior	+	0.8960	89.60%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5679	56.79%
P-glycoprotein inhibitior	-	0.7858	78.58%
P-glycoprotein substrate	-	0.6843	68.43%
CYP3A4 substrate	+	0.6256	62.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.7500	75.00%
CYP2C9 inhibition	-	0.6851	68.51%
CYP2C19 inhibition	-	0.8838	88.38%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.5666	56.66%
CYP2C8 inhibition	-	0.5991	59.91%
CYP inhibitory promiscuity	+	0.5669	56.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Danger	0.4997	49.97%
Eye corrosion	-	0.9878	98.78%
Eye irritation	+	0.5490	54.90%
Skin irritation	-	0.7058	70.58%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5852	58.52%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.6074	60.74%
skin sensitisation	-	0.7889	78.89%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6157	61.57%
Acute Oral Toxicity (c)	III	0.3718	37.18%
Estrogen receptor binding	+	0.8537	85.37%
Androgen receptor binding	+	0.5952	59.52%
Thyroid receptor binding	+	0.5588	55.88%
Glucocorticoid receptor binding	+	0.7300	73.00%
Aromatase binding	+	0.5558	55.58%
PPAR gamma	+	0.7459	74.59%
Honey bee toxicity	-	0.8652	86.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9855	98.55%

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	98.53%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	95.02%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.01%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.22%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.97%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.93%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.55%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.48%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%
CHEMBL1871	P10275	Androgen Receptor	81.83%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.86%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683015
• LOTUS: LTS0019011
• wikiData: Q104968158