Roussoellatide

Details

• Internal ID: d4a76b3d-d6c6-4755-9f80-9e2496ed0bcc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (3R,4S,5R,6S)-5-[(4S,5S)-2,4-dichloro-5-hydroxy-5-methoxycarbonyl-3-oxocyclopenten-1-yl]-3,4-dimethyl-6-[(E)-prop-1-enyl]cyclohexene-1-carboxylic acid
• InChI: InChI=1S/C19H22Cl2O6/c1-5-6-10-11(17(23)24)7-8(2)9(3)12(10)13-14(20)15(22)16(21)19(13,26)18(25)27-4/h5-10,12,16,26H,1-4H3,(H,23,24)/b6-5+/t8-,9-,10+,12+,16+,19+/m0/s1
• InChI Key: FIIGEIPJQPSSEU-SWEVXGTLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂Cl₂O₆
• Molecular Weight: 417.30 g/mol
• Exact Mass: 416.0793438 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9755	97.55%
Caco-2	+	0.5635	56.35%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8661	86.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7999	79.99%
OATP1B3 inhibitior	+	0.9022	90.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6692	66.92%
P-glycoprotein inhibitior	-	0.7006	70.06%
P-glycoprotein substrate	-	0.6513	65.13%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	-	0.7917	79.17%
CYP2D6 substrate	-	0.9094	90.94%
CYP3A4 inhibition	-	0.9605	96.05%
CYP2C9 inhibition	-	0.8251	82.51%
CYP2C19 inhibition	-	0.7545	75.45%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	-	0.9121	91.21%
CYP2C8 inhibition	+	0.4929	49.29%
CYP inhibitory promiscuity	-	0.8921	89.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7186	71.86%
Carcinogenicity (trinary)	Danger	0.6452	64.52%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.9693	96.93%
Skin irritation	-	0.6159	61.59%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5740	57.40%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.7033	70.33%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6299	62.99%
Acute Oral Toxicity (c)	III	0.6107	61.07%
Estrogen receptor binding	+	0.5701	57.01%
Androgen receptor binding	+	0.5376	53.76%
Thyroid receptor binding	+	0.6935	69.35%
Glucocorticoid receptor binding	+	0.6657	66.57%
Aromatase binding	-	0.5712	57.12%
PPAR gamma	+	0.7995	79.95%
Honey bee toxicity	-	0.6017	60.17%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9793	97.93%

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	94.17%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.71%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.35%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.67%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.36%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.94%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.39%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122367404
• LOTUS: LTS0057535
• wikiData: Q77571382