[(2S,3R,4S,5S,6R)-2-[2,6-dihydroxy-3-[2-[3-hydroxy-2-[7-hydroxy-5-methyl-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-methylphenyl]acetyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: c24b5e14-5e4f-446c-bdb8-4b196c694091
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[2,6-dihydroxy-3-[2-[3-hydroxy-2-[7-hydroxy-5-methyl-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-methylphenyl]acetyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)C4C(C(C(C(O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)C6C(C(C(C(O6)CO)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O
• InChI: InChI=1S/C47H48O19/c1-18-10-22(35(24(51)11-18)29-15-28(55)34-20(3)13-26(53)37(44(34)63-29)45-43(62)41(60)38(57)30(16-48)64-45)14-27(54)33-19(2)12-25(52)36(40(33)59)46-47(42(61)39(58)31(17-49)65-46)66-32(56)9-6-21-4-7-23(50)8-5-21/h4-13,15,30-31,38-39,41-43,45-53,57-62H,14,16-17H2,1-3H3/b9-6+/t30-,31-,38-,39-,41+,42+,43-,45+,46+,47-/m1/s1
• InChI Key: FVTSPEQYMATRLK-KPNYJNHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₄₈O₁₉
• Molecular Weight: 916.90 g/mol
• Exact Mass: 916.27897930 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5502	55.02%
Caco-2	-	0.8695	86.95%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5949	59.49%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.7973	79.73%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8944	89.44%
P-glycoprotein inhibitior	+	0.7324	73.24%
P-glycoprotein substrate	+	0.5855	58.55%
CYP3A4 substrate	+	0.7061	70.61%
CYP2C9 substrate	+	0.6005	60.05%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	-	0.8640	86.40%
CYP2C19 inhibition	-	0.9186	91.86%
CYP2D6 inhibition	-	0.9624	96.24%
CYP1A2 inhibition	-	0.8953	89.53%
CYP2C8 inhibition	+	0.8380	83.80%
CYP inhibitory promiscuity	-	0.7366	73.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6633	66.33%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.8447	84.47%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	-	0.5355	53.55%
Human Ether-a-go-go-Related Gene inhibition	+	0.8154	81.54%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8884	88.84%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8276	82.76%
Acute Oral Toxicity (c)	III	0.5795	57.95%
Estrogen receptor binding	+	0.8153	81.53%
Androgen receptor binding	+	0.7341	73.41%
Thyroid receptor binding	+	0.5863	58.63%
Glucocorticoid receptor binding	+	0.6848	68.48%
Aromatase binding	+	0.5782	57.82%
PPAR gamma	+	0.7726	77.26%
Honey bee toxicity	-	0.6941	69.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9498	94.98%

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	99.83%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.96%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	96.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.27%	86.33%
CHEMBL3194	P02766	Transthyretin	92.71%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	91.52%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.94%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.86%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.72%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.99%	91.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.82%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.63%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.49%	90.93%
CHEMBL4208	P20618	Proteasome component C5	86.30%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.33%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.47%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.43%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.90%	91.24%

Plants that contains it

• Aloe ferox

Cross-Links

• PubChem: 163079886
• LOTUS: LTS0239214
• wikiData: Q105002734