Cytosporone M

Details

• Internal ID: 2b5357a6-cdf7-42bb-b550-296932cb811f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl 2-[3,5-dihydroxy-2-(7-hydroxyoctanoyl)phenyl]acetate
• InChI: InChI=1S/C17H24O6/c1-11(18)6-4-3-5-7-14(20)17-12(9-16(22)23-2)8-13(19)10-15(17)21/h8,10-11,18-19,21H,3-7,9H2,1-2H3
• InChI Key: ZONBQBSDQLLWRX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• CHEMBL595059

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9389	93.89%
Caco-2	+	0.5166	51.66%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8912	89.12%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.8836	88.36%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5792	57.92%
P-glycoprotein inhibitior	-	0.8833	88.33%
P-glycoprotein substrate	-	0.6829	68.29%
CYP3A4 substrate	+	0.5391	53.91%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.5847	58.47%
CYP2C9 inhibition	-	0.8070	80.70%
CYP2C19 inhibition	-	0.8181	81.81%
CYP2D6 inhibition	-	0.8856	88.56%
CYP1A2 inhibition	-	0.6458	64.58%
CYP2C8 inhibition	-	0.7563	75.63%
CYP inhibitory promiscuity	-	0.9417	94.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.7893	78.93%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8206	82.06%
Skin irritation	-	0.7384	73.84%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4879	48.79%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5102	51.02%
skin sensitisation	-	0.8111	81.11%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6919	69.19%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4521	45.21%
Acute Oral Toxicity (c)	III	0.3751	37.51%
Estrogen receptor binding	+	0.7908	79.08%
Androgen receptor binding	+	0.5539	55.39%
Thyroid receptor binding	-	0.5520	55.20%
Glucocorticoid receptor binding	+	0.6472	64.72%
Aromatase binding	+	0.6373	63.73%
PPAR gamma	+	0.7843	78.43%
Honey bee toxicity	-	0.8868	88.68%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9894	98.94%

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	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.48%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.23%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.96%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.58%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.05%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.16%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.16%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.85%	90.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.60%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.17%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.43%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.30%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46227347
• LOTUS: LTS0224039
• wikiData: Q75058451