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Agsfisnxcbmplz-jmocgyexsa-

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 b04b026f-1216-4d16-839a-b881c954ad13
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4R,5R)-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] benzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)OC)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)OC)CO)OC)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=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=C/C5=CC(=C(C=C5)O)OC)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)OC)CO)OC)O)O)O
InChI InChI=1S/C67H80O35/c1-30-48(76)52(80)55(83)63(92-30)93-37-18-12-33(24-40(37)89-4)15-21-47(75)97-58-43(27-70)95-66(102-67(29-91-46(74)20-14-32-11-17-36(72)39(23-32)88-3)61(51(79)42(26-69)101-67)100-62(86)34-8-6-5-7-9-34)60(99-64-56(84)53(81)49(77)41(25-68)94-64)59(58)98-65-57(85)54(82)50(78)44(96-65)28-90-45(73)19-13-31-10-16-35(71)38(22-31)87-2/h5-24,30,41-44,48-61,63-66,68-72,76-85H,25-29H2,1-4H3/b19-13+,20-14+,21-15+/t30-,41+,42+,43+,44+,48-,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+,59-,60+,61-,63-,64-,65-,66+,67-/m0/s1
InChI Key AGSFISNXCBMPLZ-JMOCGYEXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H80O35
Molecular Weight 1445.30 g/mol
Exact Mass 1444.4480142 g/mol
Topological Polar Surface Area (TPSA) 519.00 Ų
XlogP -1.00

Synonyms

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InChI=1/C67H80O35/c1-30-48(76)52(80)55(83)63(92-30)93-37-18-12-33(24-40(37)89-4)15-21-47(75)97-58-43(27-70)95-66(102-67(29-91-46(74)20-14-32-11-17-36(72)39(23-32)88-3)61(51(79)42(26-69)101-67)100-62(86)34-8-6-5-7-9-34)60(99-64-56(84)53(81)49(77)41(25-68)9

2D Structure

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2D Structure of Agsfisnxcbmplz-jmocgyexsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL1951 P21397 Monoamine oxidase A 99.70% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.51% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 98.25% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.10% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.81% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.27% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.19% 99.17%
CHEMBL3194 P02766 Transthyretin 90.51% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.89% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.67% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 89.47% 90.17%
CHEMBL4208 P20618 Proteasome component C5 87.52% 90.00%
CHEMBL2581 P07339 Cathepsin D 87.30% 98.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.01% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 86.99% 94.73%
CHEMBL5028 O14672 ADAM10 86.26% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.02% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.49% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.04% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.80% 91.19%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.36% 98.00%
CHEMBL2535 P11166 Glucose transporter 82.17% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.72% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 80.65% 92.50%

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 myrtifolia

Cross-Links

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PubChem 10920388
LOTUS LTS0127681
wikiData Q104912001