(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-5-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-1-en-4-ynyl]phenoxy]oxane-3,4,5-triol

Details

• Internal ID: 34c030fe-74c4-4b88-ad2f-b691cc04cd13
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-5-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-1-en-4-ynyl]phenoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C29H34O13/c30-13-20-22(33)24(35)26(37)28(41-20)39-17-9-6-15(7-10-17)4-2-1-3-5-16-8-11-19(18(32)12-16)40-29-27(38)25(36)23(34)21(14-31)42-29/h2,4,6-12,20-38H,1,13-14H2/b4-2+/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1
• InChI Key: PJJKYTFWWMYPOS-LITNSJRUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₃
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.19994113 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -1.80
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8708	87.08%
Caco-2	-	0.8893	88.93%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5539	55.39%
OATP2B1 inhibitior	-	0.7110	71.10%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6321	63.21%
P-glycoprotein inhibitior	+	0.5759	57.59%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	+	0.5747	57.47%
CYP2C9 substrate	+	0.5822	58.22%
CYP2D6 substrate	-	0.8126	81.26%
CYP3A4 inhibition	-	0.8335	83.35%
CYP2C9 inhibition	-	0.8924	89.24%
CYP2C19 inhibition	-	0.8322	83.22%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.7213	72.13%
CYP inhibitory promiscuity	-	0.5808	58.08%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6001	60.01%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.8373	83.73%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7916	79.16%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8017	80.17%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.8185	81.85%
Acute Oral Toxicity (c)	III	0.5630	56.30%
Estrogen receptor binding	+	0.7498	74.98%
Androgen receptor binding	+	0.5592	55.92%
Thyroid receptor binding	+	0.5712	57.12%
Glucocorticoid receptor binding	-	0.4824	48.24%
Aromatase binding	+	0.6111	61.11%
PPAR gamma	+	0.7283	72.83%
Honey bee toxicity	-	0.7530	75.30%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8583	85.83%

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	98.11%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.16%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.92%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.91%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.34%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.94%	83.57%
CHEMBL3194	P02766	Transthyretin	92.15%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.62%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.62%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.02%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.24%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.45%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.09%	91.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.02%	97.53%
CHEMBL4208	P20618	Proteasome component C5	85.73%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.37%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.75%	94.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.74%	92.32%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.23%	95.58%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.18%	91.43%

Plants that contains it

• Hypoxis colchicifolia

Cross-Links

• PubChem: 101679366
• LOTUS: LTS0195415
• wikiData: Q104392144