Chaetomugilin N

Details

• Internal ID: 743d8ec7-9212-4607-b988-a0b26d5dad56
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (6aS,9R,9aS)-5-chloro-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
• InChI: InChI=1S/C23H25ClO6/c1-6-11(2)20(26)17-18-16-10-29-14(8-7-12(3)13(4)25)9-15(16)19(24)21(27)23(18,5)30-22(17)28/h6-10,12-13,17-18,25H,1-5H3/b8-7+,11-6+/t12-,13-,17-,18-,23+/m1/s1
• InChI Key: MGBUHXLTCIVHLN-MHSGSDPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅ClO₆
• Molecular Weight: 432.90 g/mol
• Exact Mass: 432.1339662 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.6582	65.82%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6760	67.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8023	80.23%
OATP1B3 inhibitior	+	0.9049	90.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9141	91.41%
P-glycoprotein inhibitior	+	0.6519	65.19%
P-glycoprotein substrate	-	0.6917	69.17%
CYP3A4 substrate	+	0.6829	68.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8946	89.46%
CYP3A4 inhibition	-	0.8321	83.21%
CYP2C9 inhibition	-	0.7829	78.29%
CYP2C19 inhibition	-	0.8301	83.01%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.8382	83.82%
CYP2C8 inhibition	+	0.5341	53.41%
CYP inhibitory promiscuity	-	0.7693	76.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8719	87.19%
Carcinogenicity (trinary)	Danger	0.8087	80.87%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.9609	96.09%
Skin irritation	-	0.5489	54.89%
Skin corrosion	-	0.8873	88.73%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4713	47.13%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.7446	74.46%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8128	81.28%
Acute Oral Toxicity (c)	III	0.4585	45.85%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.7571	75.71%
Thyroid receptor binding	+	0.5982	59.82%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	-	0.6248	62.48%
PPAR gamma	+	0.7607	76.07%
Honey bee toxicity	-	0.7776	77.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5427	54.27%
Fish aquatic toxicity	+	0.9720	97.20%

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	97.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.18%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.90%	85.31%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.02%	92.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.95%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.67%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.66%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.43%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.93%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.90%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44250027
• LOTUS: LTS0208750
• wikiData: Q77514519