[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 29f0b94e-5c6a-453a-8088-835c07b753fa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O
• InChI: InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3/b7-4+/t15-,22+,23+,24+,26-,27+,28+,29+,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
• InChI Key: GICILYIKUQJYMI-ANZONIQRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₆O₂₅
• Molecular Weight: 948.90 g/mol
• Exact Mass: 948.31106727 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -5.37
• H-Bond Acceptor: 25
• H-Bond Donor: 15
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7512	75.12%
Caco-2	-	0.8796	87.96%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7836	78.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8873	88.73%
P-glycoprotein inhibitior	+	0.6888	68.88%
P-glycoprotein substrate	-	0.5157	51.57%
CYP3A4 substrate	+	0.6731	67.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9295	92.95%
CYP2C9 inhibition	-	0.7548	75.48%
CYP2C19 inhibition	-	0.8660	86.60%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.8666	86.66%
CYP2C8 inhibition	+	0.7424	74.24%
CYP inhibitory promiscuity	-	0.7002	70.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6737	67.37%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.8386	83.86%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7970	79.70%
Micronuclear	-	0.6567	65.67%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.8442	84.42%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.9751	97.51%
Acute Oral Toxicity (c)	III	0.7702	77.02%
Estrogen receptor binding	+	0.7786	77.86%
Androgen receptor binding	-	0.7741	77.41%
Thyroid receptor binding	+	0.5452	54.52%
Glucocorticoid receptor binding	+	0.5659	56.59%
Aromatase binding	-	0.5263	52.63%
PPAR gamma	+	0.7486	74.86%
Honey bee toxicity	-	0.6517	65.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7970	79.70%

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	99.71%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.65%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	97.64%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.90%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.77%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	94.58%	94.73%
CHEMBL3194	P02766	Transthyretin	93.31%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.62%	86.92%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.81%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.26%	80.78%
CHEMBL226	P30542	Adenosine A1 receptor	87.08%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.71%	97.36%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.77%	96.37%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.12%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.98%	95.56%

Plants that contains it

• Magnolia obovata

Cross-Links

• PubChem: 21629881
• LOTUS: LTS0011884
• wikiData: Q105008871