Cytosporone I

Details

• Internal ID: 298105e4-2bba-4270-b156-56a52a1bd583
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: ethyl 2-[3,5-dihydroxy-2-[3-[(E)-pent-1-enyl]oxirane-2-carbonyl]phenyl]acetate
• InChI: InChI=1S/C18H22O6/c1-3-5-6-7-14-18(24-14)17(22)16-11(9-15(21)23-4-2)8-12(19)10-13(16)20/h6-8,10,14,18-20H,3-5,9H2,1-2H3/b7-6+
• InChI Key: WBKSAYQFOVQAJV-VOTSOKGWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₆
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.14163842 g/mol
• Topological Polar Surface Area (TPSA): 96.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7759	77.59%
Caco-2	+	0.5250	52.50%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8336	83.36%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8602	86.02%
OATP1B3 inhibitior	+	0.9065	90.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5583	55.83%
P-glycoprotein inhibitior	-	0.6589	65.89%
P-glycoprotein substrate	-	0.8638	86.38%
CYP3A4 substrate	+	0.5774	57.74%
CYP2C9 substrate	-	0.5968	59.68%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	+	0.6440	64.40%
CYP2C9 inhibition	-	0.5707	57.07%
CYP2C19 inhibition	+	0.5563	55.63%
CYP2D6 inhibition	-	0.8488	84.88%
CYP1A2 inhibition	-	0.5813	58.13%
CYP2C8 inhibition	+	0.5902	59.02%
CYP inhibitory promiscuity	-	0.6001	60.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6823	68.23%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8056	80.56%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5162	51.62%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	+	0.6418	64.18%
skin sensitisation	-	0.6033	60.33%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4541	45.41%
Acute Oral Toxicity (c)	III	0.6282	62.82%
Estrogen receptor binding	+	0.8719	87.19%
Androgen receptor binding	+	0.6116	61.16%
Thyroid receptor binding	-	0.5856	58.56%
Glucocorticoid receptor binding	+	0.8512	85.12%
Aromatase binding	+	0.6956	69.56%
PPAR gamma	+	0.6113	61.13%
Honey bee toxicity	-	0.8617	86.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5645	56.45%
Fish aquatic toxicity	+	0.9843	98.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	96.44%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.04%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.74%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.21%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.20%	92.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.13%	97.21%
CHEMBL3194	P02766	Transthyretin	83.06%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.12%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.21%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.84%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.62%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24762658
• LOTUS: LTS0049304
• wikiData: Q77493300