Populoside B

Details

• Internal ID: 5b6828d6-458b-40a8-a369-3fcacecb5cba
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C22H24O9/c23-11-17-19(26)20(27)21(28)22(31-17)30-16-4-2-1-3-14(16)12-29-18(25)10-7-13-5-8-15(24)9-6-13/h1-10,17,19-24,26-28H,11-12H2/b10-7+/t17-,19-,20+,21-,22-/m1/s1
• InChI Key: VYZFHELHXQAGAS-BICKXTPRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₉
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.14203234 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.33
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

• CHEMBL465421

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6871	68.71%
Caco-2	-	0.8977	89.77%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.9286	92.86%
Subcellular localzation	Mitochondria	0.6087	60.87%
OATP2B1 inhibitior	-	0.8410	84.10%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4520	45.20%
P-glycoprotein inhibitior	-	0.6698	66.98%
P-glycoprotein substrate	-	0.8890	88.90%
CYP3A4 substrate	+	0.5851	58.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.8685	86.85%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.8786	87.86%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.9246	92.46%
CYP2C8 inhibition	+	0.7135	71.35%
CYP inhibitory promiscuity	-	0.6201	62.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9101	91.01%
Skin irritation	-	0.8423	84.23%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4924	49.24%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.7829	78.29%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4862	48.62%
Acute Oral Toxicity (c)	III	0.6351	63.51%
Estrogen receptor binding	+	0.6256	62.56%
Androgen receptor binding	+	0.7233	72.33%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	-	0.5375	53.75%
Aromatase binding	+	0.5376	53.76%
PPAR gamma	+	0.7008	70.08%
Honey bee toxicity	-	0.7006	70.06%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8889	88.89%

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	98.92%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.75%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.74%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.64%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.63%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.57%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.06%	89.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.53%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL3194	P02766	Transthyretin	84.13%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.70%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.07%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.96%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086608
• LOTUS: LTS0269910
• wikiData: Q105299571