Cytosporone A

Details

• Internal ID: 59c97b79-e074-4805-90e3-5f0949efacfe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
• InChI: InChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21)
• InChI Key: NBOKSRGCFZKGBA-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• Cytosporone A
• 321661-61-4
• 3,5-dihydroxy-2-octanoylphenylacetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9506	95.06%
Caco-2	+	0.6123	61.23%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8862	88.62%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8605	86.05%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8649	86.49%
P-glycoprotein inhibitior	-	0.9375	93.75%
P-glycoprotein substrate	-	0.8463	84.63%
CYP3A4 substrate	-	0.6128	61.28%
CYP2C9 substrate	+	0.5701	57.01%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	+	0.6712	67.12%
CYP2C9 inhibition	-	0.8080	80.80%
CYP2C19 inhibition	-	0.7984	79.84%
CYP2D6 inhibition	-	0.8650	86.50%
CYP1A2 inhibition	-	0.7738	77.38%
CYP2C8 inhibition	+	0.4522	45.22%
CYP inhibitory promiscuity	-	0.9217	92.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.7811	78.11%
Eye corrosion	-	0.9862	98.62%
Eye irritation	+	0.9022	90.22%
Skin irritation	+	0.5371	53.71%
Skin corrosion	-	0.8147	81.47%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5051	50.51%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6523	65.23%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5453	54.53%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6618	66.18%
Acute Oral Toxicity (c)	III	0.5182	51.82%
Estrogen receptor binding	+	0.6985	69.85%
Androgen receptor binding	+	0.5714	57.14%
Thyroid receptor binding	-	0.5750	57.50%
Glucocorticoid receptor binding	+	0.7037	70.37%
Aromatase binding	+	0.5252	52.52%
PPAR gamma	+	0.8553	85.53%
Honey bee toxicity	-	0.9776	97.76%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.8060	80.60%
Fish aquatic toxicity	+	0.9948	99.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.78%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	96.55%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.49%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.89%	92.08%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.29%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	85.75%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.93%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.81%	86.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.23%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.91%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.59%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	80.85%	97.00%
CHEMBL4208	P20618	Proteasome component C5	80.18%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10589878
• LOTUS: LTS0166460
• wikiData: Q105176891