Bidensyneoside A1

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	579f4b15-181d-4b29-8a41-00a6c3871c45
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-hydroxydec-8-en-4,6-diynoxy]-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)	C/C=C/C#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/C16H22O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h2-3,11-21H,8-10H2,1H3/b3-2+/t11-,12+,13+,14-,15+,16+/m0/s1
InChI Key	ZSJISDBQQUKAGV-BNECLXABSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₂₂O₇
Molecular Weight	326.34 g/mol
Exact Mass	326.13655304 g/mol
Topological Polar Surface Area (TPSA)	120.00 Å²
XlogP	-0.70
Atomic LogP (AlogP)	-1.86
H-Bond Acceptor	7
H-Bond Donor	5
Rotatable Bonds	5

Synonyms

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356517-48-1

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9208	92.08%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7729	77.29%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.8367	83.67%
P-glycoprotein substrate	-	0.8597	85.97%
CYP3A4 substrate	+	0.5677	56.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.9097	90.97%
CYP2C9 inhibition	-	0.9393	93.93%
CYP2C19 inhibition	-	0.9080	90.80%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.9221	92.21%
CYP2C8 inhibition	-	0.7996	79.96%
CYP inhibitory promiscuity	-	0.9263	92.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6943	69.43%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9862	98.62%
Skin irritation	-	0.8033	80.33%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7556	75.56%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7863	78.63%
skin sensitisation	-	0.8867	88.67%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4784	47.84%
Acute Oral Toxicity (c)	III	0.5106	51.06%
Estrogen receptor binding	+	0.5763	57.63%
Androgen receptor binding	-	0.5719	57.19%
Thyroid receptor binding	+	0.7336	73.36%
Glucocorticoid receptor binding	+	0.5710	57.10%
Aromatase binding	+	0.6769	67.69%
PPAR gamma	+	0.6499	64.99%
Honey bee toxicity	-	0.7598	75.98%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8468	84.68%
Fish aquatic toxicity	-	0.8878	88.78%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	93.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.33%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.99%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	88.83%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.50%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.07%	92.86%
CHEMBL1907	P15144	Aminopeptidase N	81.58%	93.31%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.