Cytosporone F

Details

• Internal ID: 378dab44-af23-4f4e-b6e6-db4449b19a63
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: ethyl 2-[3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl]acetate
• InChI: InChI=1S/C18H22O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h6-10,12,19,21H,3-5,11H2,1-2H3/b7-6+,9-8+
• InChI Key: KQWFRRUUTPESMK-BLHCBFLLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 5
• 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	+	0.9278	92.78%
Caco-2	+	0.7244	72.44%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9305	93.05%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.8920	89.20%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	-	0.5839	58.39%
P-glycoprotein inhibitior	-	0.7258	72.58%
P-glycoprotein substrate	-	0.9042	90.42%
CYP3A4 substrate	+	0.5301	53.01%
CYP2C9 substrate	-	0.5860	58.60%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	+	0.5281	52.81%
CYP2C9 inhibition	-	0.5336	53.36%
CYP2C19 inhibition	+	0.6273	62.73%
CYP2D6 inhibition	-	0.7713	77.13%
CYP1A2 inhibition	+	0.5873	58.73%
CYP2C8 inhibition	+	0.5472	54.72%
CYP inhibitory promiscuity	-	0.5689	56.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7566	75.66%
Carcinogenicity (trinary)	Non-required	0.7305	73.05%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.5336	53.36%
Skin irritation	-	0.8047	80.47%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7232	72.32%
Micronuclear	-	0.8541	85.41%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	+	0.5157	51.57%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6442	64.42%
Estrogen receptor binding	+	0.8563	85.63%
Androgen receptor binding	+	0.5324	53.24%
Thyroid receptor binding	+	0.5421	54.21%
Glucocorticoid receptor binding	+	0.8745	87.45%
Aromatase binding	+	0.8047	80.47%
PPAR gamma	+	0.7139	71.39%
Honey bee toxicity	-	0.8978	89.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.31%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.05%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.23%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.99%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.40%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.59%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.15%	96.12%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.05%	91.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.10%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.02%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.80%	90.71%
CHEMBL3194	P02766	Transthyretin	80.70%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24762656
• LOTUS: LTS0151954
• wikiData: Q77499346