Populoside C

Details

• Internal ID: 2e9235ed-0122-4af9-a480-26b5e853649c
• 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-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C23H26O10/c1-30-17-10-13(6-8-15(17)25)7-9-19(26)31-12-14-4-2-3-5-16(14)32-23-22(29)21(28)20(27)18(11-24)33-23/h2-10,18,20-25,27-29H,11-12H2,1H3/b9-7+/t18-,20-,21+,22-,23-/m1/s1
• InChI Key: UOBTUSOWCOKTCM-BKHXUGAZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₀
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.15259702 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

• CHEMBL465621

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6703	67.03%
Caco-2	-	0.8968	89.68%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.6175	61.75%
OATP2B1 inhibitior	-	0.7055	70.55%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8295	82.95%
P-glycoprotein inhibitior	-	0.6194	61.94%
P-glycoprotein substrate	-	0.8206	82.06%
CYP3A4 substrate	+	0.6148	61.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.8682	86.82%
CYP2C9 inhibition	-	0.8746	87.46%
CYP2C19 inhibition	-	0.8611	86.11%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.8837	88.37%
CYP2C8 inhibition	+	0.7611	76.11%
CYP inhibitory promiscuity	-	0.6006	60.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7064	70.64%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9382	93.82%
Skin irritation	-	0.8427	84.27%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4020	40.20%
Micronuclear	+	0.5533	55.33%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.8536	85.36%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7450	74.50%
Acute Oral Toxicity (c)	III	0.7520	75.20%
Estrogen receptor binding	+	0.7239	72.39%
Androgen receptor binding	+	0.6350	63.50%
Thyroid receptor binding	+	0.5347	53.47%
Glucocorticoid receptor binding	+	0.5731	57.31%
Aromatase binding	-	0.5565	55.65%
PPAR gamma	+	0.7966	79.66%
Honey bee toxicity	-	0.7605	76.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8020	80.20%

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	99.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.99%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.39%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.16%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.96%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.96%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	88.34%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.35%	95.50%
CHEMBL3194	P02766	Transthyretin	87.11%	90.71%
CHEMBL2535	P11166	Glucose transporter	84.20%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.94%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.98%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086607
• LOTUS: LTS0268113
• wikiData: Q105276259