Bidensyneoside C

Details

• Internal ID: 719a0533-4e8c-48f5-ad41-4b366688e0ea
• 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-[(E,3R)-3,10-dihydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(COC1C(C(C(C(O1)CO)O)O)O)C(C#CC#CC=CCO)O
• SMILES (Isomeric): C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](C#CC#C/C=C/CO)O
• InChI: InChI=1S/C16H22O8/c17-8-5-3-1-2-4-6-11(19)7-9-23-16-15(22)14(21)13(20)12(10-18)24-16/h3,5,11-22H,7-10H2/b5-3+/t11-,12+,13+,14-,15+,16+/m0/s1
• InChI Key: TZGLJFHSHFYCQU-OHIHAZEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₈
• Molecular Weight: 342.34 g/mol
• Exact Mass: 342.13146766 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.89
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

• 356517-51-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9295	92.95%
Caco-2	-	0.8751	87.51%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7461	74.61%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8813	88.13%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9353	93.53%
P-glycoprotein inhibitior	-	0.8129	81.29%
P-glycoprotein substrate	-	0.8810	88.10%
CYP3A4 substrate	+	0.5667	56.67%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	-	0.8278	82.78%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.9264	92.64%
CYP2C19 inhibition	-	0.8786	87.86%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.9294	92.94%
CYP2C8 inhibition	-	0.7716	77.16%
CYP inhibitory promiscuity	-	0.9370	93.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6838	68.38%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9754	97.54%
Skin irritation	-	0.8093	80.93%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6979	69.79%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7967	79.67%
skin sensitisation	-	0.8706	87.06%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4590	45.90%
Acute Oral Toxicity (c)	III	0.4563	45.63%
Estrogen receptor binding	+	0.5773	57.73%
Androgen receptor binding	-	0.5160	51.60%
Thyroid receptor binding	+	0.7315	73.15%
Glucocorticoid receptor binding	+	0.5966	59.66%
Aromatase binding	+	0.6775	67.75%
PPAR gamma	+	0.6955	69.55%
Honey bee toxicity	-	0.6968	69.68%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8368	83.68%
Fish aquatic toxicity	-	0.8953	89.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.71%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.49%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.92%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.93%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.12%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.46%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.91%	86.92%
CHEMBL3589	P55263	Adenosine kinase	80.62%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.53%	93.56%

Plants that contains it

• Bidens bipinnata
• Bidens parviflora

Cross-Links

• PubChem: 10936789
• NPASS: NPC236559
• LOTUS: LTS0269859
• wikiData: Q105268134