[4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 323f9420-33e0-4bf7-ad64-b76fe895568f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C41H56O24/c1-16-27(48)31(52)37(65-39-32(53)28(49)22(46)14-58-39)41(60-16)64-36-34(55)40(57-10-9-18-3-6-19(43)20(44)11-18)62-25(15-59-38-33(54)30(51)29(50)24(13-42)61-38)35(36)63-26(47)8-5-17-4-7-23(56-2)21(45)12-17/h3-8,11-12,16,22,24-25,27-46,48-55H,9-10,13-15H2,1-2H3
• InChI Key: HLELABHGAXFZDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₆O₂₄
• Molecular Weight: 932.90 g/mol
• Exact Mass: 932.31615265 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -4.43
• H-Bond Acceptor: 24
• H-Bond Donor: 13
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7133	71.33%
Caco-2	-	0.8881	88.81%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6570	65.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8431	84.31%
P-glycoprotein inhibitior	+	0.6401	64.01%
P-glycoprotein substrate	+	0.6771	67.71%
CYP3A4 substrate	+	0.7095	70.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.8953	89.53%
CYP2C9 inhibition	-	0.8875	88.75%
CYP2C19 inhibition	-	0.9237	92.37%
CYP2D6 inhibition	-	0.8965	89.65%
CYP1A2 inhibition	-	0.9036	90.36%
CYP2C8 inhibition	+	0.7987	79.87%
CYP inhibitory promiscuity	-	0.8732	87.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7214	72.14%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9115	91.15%
Skin irritation	-	0.8278	82.78%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7629	76.29%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.9854	98.54%
Acute Oral Toxicity (c)	III	0.8056	80.56%
Estrogen receptor binding	+	0.8270	82.70%
Androgen receptor binding	-	0.7433	74.33%
Thyroid receptor binding	+	0.5524	55.24%
Glucocorticoid receptor binding	+	0.6163	61.63%
Aromatase binding	-	0.4845	48.45%
PPAR gamma	+	0.7272	72.72%
Honey bee toxicity	-	0.6445	64.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.3773	37.73%

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	99.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.34%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.19%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.89%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.00%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.94%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.48%	99.17%
CHEMBL3194	P02766	Transthyretin	92.90%	90.71%
CHEMBL2581	P07339	Cathepsin D	91.98%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.98%	97.36%
CHEMBL4208	P20618	Proteasome component C5	87.90%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.76%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.03%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.78%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	84.55%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.07%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.64%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.87%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.08%	95.50%

Plants that contains it

• Marrubium velutinum

Cross-Links

• PubChem: 74033264
• LOTUS: LTS0153710
• wikiData: Q105030110