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(2S,3R,4R,5R,6S)-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxane-3,4,5-triol

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 3061e494-a900-4f8c-969a-7d9ce89e7e83
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2S,3R,4R,5R,6S)-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)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]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI InChI=1S/C21H32O14/c1-6-10(24)12(26)14(28)19(31-6)33-16-7-2-3-30-18(9(7)21(5-23)17(16)35-21)34-20-15(29)13(27)11(25)8(4-22)32-20/h2-3,6-20,22-29H,4-5H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13-,14+,15+,16-,17-,18-,19-,20-,21+/m0/s1
InChI Key GRLJTTHDCMSLHP-QHTRAVTJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O14
Molecular Weight 508.50 g/mol
Exact Mass 508.17920569 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP -4.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxane-3,4,5-triol

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 97.19% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.15% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.60% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.08% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.24% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.41% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 87.10% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.33% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.06% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.88% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.60% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.59% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 82.68% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.25% 96.21%
CHEMBL2581 P07339 Cathepsin D 81.67% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.33% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.28% 95.83%

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.
Gmelina arborea
Scrophularia deserti
Verbascum pyroliforme subsp. dudleyanum
Verbascum saccatum
Verbascum salviifolium

Cross-Links

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PubChem 10720419
LOTUS LTS0090377
wikiData Q105016170