Cytosporone U

Details

• Internal ID: 2ef2f1d4-2316-4295-9450-eb31915e49d1
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-(3,5-dihydroxy-2-octylphenyl)acetic acid
• SMILES (Canonical): CCCCCCCCC1=C(C=C(C=C1O)O)CC(=O)O
• SMILES (Isomeric): CCCCCCCCC1=C(C=C(C=C1O)O)CC(=O)O
• InChI: InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-14-12(10-16(19)20)9-13(17)11-15(14)18/h9,11,17-18H,2-8,10H2,1H3,(H,19,20)
• InChI Key: YQAXASRJBLFFOX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.6525	65.25%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8764	87.64%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8567	85.67%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8044	80.44%
P-glycoprotein inhibitior	-	0.9202	92.02%
P-glycoprotein substrate	-	0.8699	86.99%
CYP3A4 substrate	-	0.5842	58.42%
CYP2C9 substrate	-	0.5512	55.12%
CYP2D6 substrate	-	0.8437	84.37%
CYP3A4 inhibition	+	0.6003	60.03%
CYP2C9 inhibition	-	0.8042	80.42%
CYP2C19 inhibition	-	0.7424	74.24%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.7207	72.07%
CYP2C8 inhibition	+	0.5909	59.09%
CYP inhibitory promiscuity	-	0.8681	86.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.7565	75.65%
Eye corrosion	-	0.9879	98.79%
Eye irritation	+	0.9051	90.51%
Skin irritation	+	0.5843	58.43%
Skin corrosion	-	0.8054	80.54%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4145	41.45%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	+	0.5210	52.10%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6257	62.57%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7759	77.59%
Acute Oral Toxicity (c)	III	0.6583	65.83%
Estrogen receptor binding	+	0.7922	79.22%
Androgen receptor binding	+	0.6421	64.21%
Thyroid receptor binding	+	0.5861	58.61%
Glucocorticoid receptor binding	+	0.7172	71.72%
Aromatase binding	+	0.5475	54.75%
PPAR gamma	+	0.8868	88.68%
Honey bee toxicity	-	0.9884	98.84%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7221	72.21%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.91%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	97.19%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.44%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.42%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.39%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.32%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.35%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL3194	P02766	Transthyretin	80.80%	90.71%
CHEMBL1781	P11387	DNA topoisomerase I	80.24%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71583005
• LOTUS: LTS0232115
• wikiData: Q75067815