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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 02bc4ca8-55e3-47d0-b7cb-0506b49819a8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)OC3C(OC(C(C3OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7(C(C(C(O7)CO)O)OC(=O)C8=CC=CC=C8)COC(=O)C=CC9=CC=C(C=C9)O)COC(=O)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)/C=C/C(=O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@]7([C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C8=CC=CC=C8)COC(=O)/C=C/C9=CC=C(C=C9)O)COC(=O)C)O)O)O
InChI InChI=1S/C67H84O38/c1-28-44(77)48(81)51(84)62(92-28)94-36-18-12-33(13-19-36)15-21-43(76)99-56-41(26-90-30(3)72)98-66(105-67(27-91-42(75)20-14-32-10-16-35(74)17-11-32)60(47(80)39(24-70)104-67)103-61(88)34-8-6-5-7-9-34)59(102-64-53(86)50(83)46(79)38(23-69)96-64)58(56)101-65-54(87)57(55(93-31(4)73)40(97-65)25-89-29(2)71)100-63-52(85)49(82)45(78)37(22-68)95-63/h5-21,28,37-41,44-60,62-66,68-70,74,77-87H,22-27H2,1-4H3/b20-14+,21-15+/t28-,37+,38+,39+,40+,41+,44-,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58-,59+,60-,62-,63-,64-,65-,66+,67-/m0/s1
InChI Key GAXCNXLJPQNOOP-AIIXUZBLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H84O38
Molecular Weight 1497.40 g/mol
Exact Mass 1496.4640582 g/mol
Topological Polar Surface Area (TPSA) 563.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -5.91
H-Bond Acceptor 38
H-Bond Donor 15
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7152 71.52%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.7883 78.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8224 82.24%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8759 87.59%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.6473 64.73%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8792 87.92%
CYP3A4 inhibition - 0.8472 84.72%
CYP2C9 inhibition - 0.8943 89.43%
CYP2C19 inhibition - 0.9008 90.08%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.8990 89.90%
CYP2C8 inhibition + 0.8600 86.00%
CYP inhibitory promiscuity - 0.7794 77.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6698 66.98%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.8293 82.93%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8057 80.57%
Micronuclear - 0.6026 60.26%
Hepatotoxicity - 0.8198 81.98%
skin sensitisation - 0.8626 86.26%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7017 70.17%
Acute Oral Toxicity (c) III 0.6006 60.06%
Estrogen receptor binding + 0.7571 75.71%
Androgen receptor binding + 0.7352 73.52%
Thyroid receptor binding + 0.6906 69.06%
Glucocorticoid receptor binding + 0.7867 78.67%
Aromatase binding + 0.5604 56.04%
PPAR gamma + 0.8207 82.07%
Honey bee toxicity - 0.6221 62.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9768 97.68%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.17% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 98.88% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.97% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.71% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.92% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.67% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 92.22% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.74% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.54% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.23% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.22% 89.44%
CHEMBL4208 P20618 Proteasome component C5 88.42% 90.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.38% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.15% 91.07%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.05% 94.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.35% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.06% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.87% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.63% 95.83%
CHEMBL340 P08684 Cytochrome P450 3A4 82.38% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.98% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.94% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.92% 94.80%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.11% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Polygala tenuifolia

Cross-Links

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PubChem 10011766
LOTUS LTS0042070
wikiData Q105005693