Agglomerin D

Details

• Internal ID: 9f583ff9-3b4e-4b37-a1f0-0c4dd0929ef4
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-hydroxy-5-methylidene-3-tetradec-6-enoylfuran-2-one
• InChI: InChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)17-18(21)15(2)23-19(17)22/h9-10,21H,2-8,11-14H2,1H3
• InChI Key: VDAHJHIDSRKZME-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 12

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	+	0.6320	63.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7149	71.49%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	-	0.3452	34.52%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4598	45.98%
P-glycoprotein inhibitior	-	0.6406	64.06%
P-glycoprotein substrate	-	0.8802	88.02%
CYP3A4 substrate	-	0.5209	52.09%
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	-	0.7173	71.73%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6437	64.37%
Eye corrosion	-	0.9619	96.19%
Eye irritation	+	0.7211	72.11%
Skin irritation	+	0.6710	67.10%
Skin corrosion	-	0.8850	88.50%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7213	72.13%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5750	57.50%
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	+	0.4727	47.27%
Acute Oral Toxicity (c)	III	0.5811	58.11%
Estrogen receptor binding	-	0.5879	58.79%
Androgen receptor binding	-	0.5369	53.69%
Thyroid receptor binding	+	0.5278	52.78%
Glucocorticoid receptor binding	-	0.4794	47.94%
Aromatase binding	-	0.6697	66.97%
PPAR gamma	+	0.7850	78.50%
Honey bee toxicity	-	0.9714	97.14%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8378	83.78%
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	97.92%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	96.11%	89.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.54%	95.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.19%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.87%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.34%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.85%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.38%	89.34%
CHEMBL1781	P11387	DNA topoisomerase I	80.30%	97.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.12%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76183682
• LOTUS: LTS0080123
• wikiData: Q77370870