Mycousfuran A

Details

• Internal ID: 191fec34-b254-400a-a88c-8e1021d52dcb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: (4aS,9bR)-6-acetyl-7,9-dihydroxy-3,4a-dimethoxy-8,9b-dimethyl-4H-dibenzofuran-1-one
• InChI: InChI=1S/C18H20O7/c1-8-14(21)12(9(2)19)16-13(15(8)22)17(3)11(20)6-10(23-4)7-18(17,24-5)25-16/h6,21-22H,7H2,1-5H3/t17-,18-/m0/s1
• InChI Key: KQROSALZXGEZDK-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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.6708	67.08%
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	+	0.8045	80.45%
OATP1B3 inhibitior	+	0.8960	89.60%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6370	63.70%
P-glycoprotein inhibitior	-	0.7641	76.41%
P-glycoprotein substrate	-	0.6855	68.55%
CYP3A4 substrate	+	0.6247	62.47%
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	-	0.6293	62.93%
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	+	0.5562	55.62%
Skin irritation	-	0.7058	70.58%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6617	66.17%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.7889	78.89%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6568	65.68%
Acute Oral Toxicity (c)	III	0.3718	37.18%
Estrogen receptor binding	+	0.8103	81.03%
Androgen receptor binding	+	0.6145	61.45%
Thyroid receptor binding	+	0.5783	57.83%
Glucocorticoid receptor binding	+	0.7140	71.40%
Aromatase binding	+	0.5467	54.67%
PPAR gamma	+	0.6717	67.17%
Honey bee toxicity	-	0.8749	87.49%
Biodegradation	-	0.8500	85.00%
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	98.62%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	95.24%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.42%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.74%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.31%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.04%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.06%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.28%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.91%	94.73%
CHEMBL1871	P10275	Androgen Receptor	81.55%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.47%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683014
• LOTUS: LTS0006888
• wikiData: Q105144742