Obscurolide-C2

Details

• Internal ID: c57ad37a-d2f3-4019-a1a2-d2af82f30615
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: (E)-3-(4-formylanilino)-4,7-dihydroxyoct-5-enoic acid
• InChI: InChI=1S/C15H19NO5/c1-10(18)2-7-14(19)13(8-15(20)21)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18-19H,8H2,1H3,(H,20,21)/b7-2+
• InChI Key: BYPLJYCYXNWFCB-FARCUNLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₅
• Molecular Weight: 293.31 g/mol
• Exact Mass: 293.12632271 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• SCHEMBL17867226

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7559	75.59%
Caco-2	-	0.7620	76.20%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6624	66.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9838	98.38%
BSEP inhibitior	-	0.9092	90.92%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.8631	86.31%
CYP3A4 substrate	-	0.6020	60.20%
CYP2C9 substrate	-	0.7925	79.25%
CYP2D6 substrate	-	0.7810	78.10%
CYP3A4 inhibition	-	0.9609	96.09%
CYP2C9 inhibition	-	0.8702	87.02%
CYP2C19 inhibition	-	0.9122	91.22%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	-	0.9299	92.99%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8118	81.18%
Carcinogenicity (trinary)	Non-required	0.7719	77.19%
Eye corrosion	-	0.9962	99.62%
Eye irritation	-	0.9692	96.92%
Skin irritation	-	0.8146	81.46%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.7044	70.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7303	73.03%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.8816	88.16%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7500	75.00%
Acute Oral Toxicity (c)	III	0.6809	68.09%
Estrogen receptor binding	-	0.6084	60.84%
Androgen receptor binding	-	0.6694	66.94%
Thyroid receptor binding	-	0.7018	70.18%
Glucocorticoid receptor binding	+	0.7389	73.89%
Aromatase binding	-	0.5325	53.25%
PPAR gamma	-	0.5588	55.88%
Honey bee toxicity	-	0.9706	97.06%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.7375	73.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.34%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	94.25%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	92.94%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.28%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.87%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.26%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.17%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.46%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.40%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44715283
• LOTUS: LTS0234749
• wikiData: Q77369289