Obscurolide-B2

Details

• Internal ID: 53da5280-d31e-410a-a36a-2ae3ef1c7eba
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzaldehyde
• InChI: InChI=1S/C15H17NO4/c1-2-3-13(18)15-12(8-14(19)20-15)16-11-6-4-10(9-17)5-7-11/h2-7,9,12-13,15-16,18H,8H2,1H3/b3-2+
• InChI Key: RUJFAYQEVZESOH-NSCUHMNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₄
• Molecular Weight: 275.30 g/mol
• Exact Mass: 275.11575802 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6945	69.45%
Caco-2	+	0.5620	56.20%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4677	46.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8485	84.85%
P-glycoprotein inhibitior	-	0.8653	86.53%
P-glycoprotein substrate	-	0.7875	78.75%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8182	81.82%
CYP2D6 substrate	-	0.7928	79.28%
CYP3A4 inhibition	-	0.9767	97.67%
CYP2C9 inhibition	-	0.8275	82.75%
CYP2C19 inhibition	-	0.7794	77.94%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.9066	90.66%
CYP2C8 inhibition	-	0.8480	84.80%
CYP inhibitory promiscuity	-	0.8787	87.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8818	88.18%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9864	98.64%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6347	63.47%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8576	85.76%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5718	57.18%
Acute Oral Toxicity (c)	III	0.6303	63.03%
Estrogen receptor binding	-	0.5892	58.92%
Androgen receptor binding	-	0.6664	66.64%
Thyroid receptor binding	-	0.8081	80.81%
Glucocorticoid receptor binding	-	0.5379	53.79%
Aromatase binding	-	0.5969	59.69%
PPAR gamma	-	0.7385	73.85%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5653	56.53%
Fish aquatic toxicity	-	0.3620	36.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.80%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.08%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.99%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.11%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.24%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.58%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.25%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.74%	90.24%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.25%	91.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.11%	91.38%
CHEMBL2581	P07339	Cathepsin D	80.04%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101656827
• LOTUS: LTS0173477
• wikiData: Q77521522