Cytosporone T

Details

• Internal ID: 340b9c70-33ce-4a53-9f75-ec7686823555
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate
• SMILES (Canonical): CCCCCCCCC1=C(C=C(C=C1O)O)CC(=O)OC
• SMILES (Isomeric): CCCCCCCCC1=C(C=C(C=C1O)O)CC(=O)OC
• InChI: InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3
• InChI Key: ZSWGQEWSHJUFSP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	+	0.7379	73.79%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8988	89.88%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8779	87.79%
OATP1B3 inhibitior	+	0.9073	90.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4596	45.96%
P-glycoprotein inhibitior	-	0.8759	87.59%
P-glycoprotein substrate	-	0.7423	74.23%
CYP3A4 substrate	+	0.5137	51.37%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	+	0.5429	54.29%
CYP2C9 inhibition	-	0.7012	70.12%
CYP2C19 inhibition	-	0.5622	56.22%
CYP2D6 inhibition	-	0.8172	81.72%
CYP1A2 inhibition	-	0.5101	51.01%
CYP2C8 inhibition	+	0.7070	70.70%
CYP inhibitory promiscuity	-	0.7148	71.48%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7934	79.34%
Carcinogenicity (trinary)	Non-required	0.7564	75.64%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.5739	57.39%
Skin irritation	-	0.7344	73.44%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6798	67.98%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6675	66.75%
skin sensitisation	-	0.5992	59.92%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5807	58.07%
Acute Oral Toxicity (c)	II	0.4170	41.70%
Estrogen receptor binding	+	0.8407	84.07%
Androgen receptor binding	+	0.6774	67.74%
Thyroid receptor binding	+	0.6076	60.76%
Glucocorticoid receptor binding	+	0.7254	72.54%
Aromatase binding	+	0.5674	56.74%
PPAR gamma	+	0.7422	74.22%
Honey bee toxicity	-	0.9767	97.67%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8446	84.46%
Fish aquatic toxicity	+	0.9934	99.34%

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	97.69%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	96.08%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.02%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.27%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.13%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.99%	94.73%
CHEMBL240	Q12809	HERG	89.58%	89.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.34%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.14%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.18%	97.21%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.31%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71582910
• LOTUS: LTS0023649
• wikiData: Q104202759