[2-Hydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate

Details

• Internal ID: 3feac94f-39ee-4c03-af3c-25031984ac32
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-hydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate
• InChI: InChI=1S/C28H36O16/c1-38-15-7-4-8-16(39-2)19(15)26(37)40-10-12-13(30)5-3-6-14(12)42-28-25(36)23(34)21(32)18(44-28)11-41-27-24(35)22(33)20(31)17(9-29)43-27/h3-8,17-18,20-25,27-36H,9-11H2,1-2H3
• InChI Key: NIOMLNPOWWHSBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₁₆
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.20033506 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -2.23
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8278	82.78%
Caco-2	-	0.8907	89.07%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6458	64.58%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8838	88.38%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.5316	53.16%
P-glycoprotein substrate	-	0.7564	75.64%
CYP3A4 substrate	+	0.6201	62.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	-	0.9127	91.27%
CYP2C9 inhibition	-	0.9178	91.78%
CYP2C19 inhibition	-	0.9201	92.01%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.9395	93.95%
CYP2C8 inhibition	+	0.6023	60.23%
CYP inhibitory promiscuity	-	0.7826	78.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7258	72.58%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9314	93.14%
Skin irritation	-	0.8647	86.47%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7438	74.38%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9036	90.36%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5479	54.79%
Acute Oral Toxicity (c)	III	0.7783	77.83%
Estrogen receptor binding	+	0.8118	81.18%
Androgen receptor binding	-	0.5689	56.89%
Thyroid receptor binding	-	0.4892	48.92%
Glucocorticoid receptor binding	+	0.5919	59.19%
Aromatase binding	+	0.5333	53.33%
PPAR gamma	+	0.6703	67.03%
Honey bee toxicity	-	0.8352	83.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7655	76.55%
Fish aquatic toxicity	-	0.3761	37.61%

Targets

Proven Targets:

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	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.96%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.22%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.60%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.55%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.43%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	83.02%	94.45%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 163032726
• LOTUS: LTS0102444
• wikiData: Q105179934