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[(2S,3R,4S,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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 90988e29-40ab-479f-9a49-aac60bc3a934
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name [(2S,3R,4S,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)OC(=O)C=CC5=CC=C(C=C5)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O
InChI InChI=1S/C30H38O15/c1-13-27(44-20(34)7-4-14-2-5-16(33)6-3-14)24(37)26(39)29(41-13)42-18-10-15(11-31)21-17(18)8-9-40-28(21)45-30-25(38)23(36)22(35)19(12-32)43-30/h2-10,13,17-19,21-33,35-39H,11-12H2,1H3/b7-4+/t13-,17-,18+,19+,21+,22+,23-,24-,25+,26+,27-,28-,29-,30-/m0/s1
InChI Key AWFOTVBMQUQAGB-NOSQWGQVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O15
Molecular Weight 638.60 g/mol
Exact Mass 638.22107050 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP -1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.11% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.77% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.51% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.33% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.86% 91.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.67% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 86.21% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.53% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.75% 95.89%
CHEMBL3194 P02766 Transthyretin 83.58% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.03% 93.10%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.00% 86.92%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.72% 88.00%
CHEMBL206 P03372 Estrogen receptor alpha 81.26% 97.64%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101428388
LOTUS LTS0083029
wikiData Q104920015