Bidensyneoside B

Details

• Internal ID: 6c88d50c-bb0e-472c-80e0-d3775c525bbc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC#CC#CC#CC(CCOC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): CC#CC#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C16H20O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,8-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1
• InChI Key: LYJPHLDIYOZDLR-RCZWDNKTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₇
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -2.42
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• 356517-50-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9464	94.64%
Caco-2	-	0.8714	87.14%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7684	76.84%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8993	89.93%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9345	93.45%
P-glycoprotein inhibitior	-	0.8301	83.01%
P-glycoprotein substrate	-	0.9115	91.15%
CYP3A4 substrate	+	0.5379	53.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8346	83.46%
CYP3A4 inhibition	-	0.9363	93.63%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.9265	92.65%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.9336	93.36%
CYP2C8 inhibition	-	0.8889	88.89%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9807	98.07%
Skin irritation	-	0.8163	81.63%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7556	75.56%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7393	73.93%
skin sensitisation	-	0.9198	91.98%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5361	53.61%
Acute Oral Toxicity (c)	III	0.4698	46.98%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5407	54.07%
Thyroid receptor binding	+	0.7118	71.18%
Glucocorticoid receptor binding	+	0.5463	54.63%
Aromatase binding	-	0.4871	48.71%
PPAR gamma	-	0.5087	50.87%
Honey bee toxicity	-	0.8076	80.76%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8568	85.68%
Fish aquatic toxicity	-	0.9503	95.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.81%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.89%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.82%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.87%	86.92%

Plants that contains it

• Bidens parviflora

Cross-Links

• PubChem: 10892676
• NPASS: NPC41027
• LOTUS: LTS0178423
• wikiData: Q105159384