Agglomerin B

Details

• Internal ID: d155df75-c128-4909-9374-1555c57e5078
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-dodec-5-enoyl-4-hydroxy-5-methylidenefuran-2-one
• InChI: InChI=1S/C17H24O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h8-9,19H,2-7,10-12H2,1H3
• InChI Key: YXRWDFHHUJKYQR-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9507	95.07%
Caco-2	+	0.4935	49.35%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7149	71.49%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	-	0.3837	38.37%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6016	60.16%
P-glycoprotein inhibitior	-	0.8116	81.16%
P-glycoprotein substrate	-	0.8856	88.56%
CYP3A4 substrate	-	0.5127	51.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8845	88.45%
CYP3A4 inhibition	-	0.7602	76.02%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.6366	63.66%
CYP2D6 inhibition	-	0.8973	89.73%
CYP1A2 inhibition	-	0.6111	61.11%
CYP2C8 inhibition	-	0.7012	70.12%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6437	64.37%
Eye corrosion	-	0.9619	96.19%
Eye irritation	+	0.7872	78.72%
Skin irritation	+	0.6710	67.10%
Skin corrosion	-	0.8850	88.50%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5646	56.46%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4779	47.79%
Acute Oral Toxicity (c)	III	0.5811	58.11%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5798	57.98%
Thyroid receptor binding	-	0.4915	49.15%
Glucocorticoid receptor binding	+	0.6332	63.32%
Aromatase binding	-	0.5701	57.01%
PPAR gamma	+	0.8186	81.86%
Honey bee toxicity	-	0.9704	97.04%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.8178	81.78%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.29%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	95.42%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	89.85%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.76%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.30%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.99%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.85%	86.33%
CHEMBL1781	P11387	DNA topoisomerase I	82.88%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.76%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.38%	89.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.12%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76183681
• LOTUS: LTS0254331
• wikiData: Q75053463