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N-[(2S,3S,4S,6R)-6-[[(1S,3R,6S,7E,9S,13S,16S,17S,18S,20S,21R,22S,23Z)-17-[(2S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide

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 62c08437-b3ca-4341-acfc-fb89c1682e36
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name N-[(2S,3S,4S,6R)-6-[[(1S,3R,6S,7E,9S,13S,16S,17S,18S,20S,21R,22S,23Z)-17-[(2S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
SMILES (Canonical) CCCC1CC23C(C=C1)C=C(C(C(C=C(C4C=CC5C(C4(C(=C(C2=O)C(=O)O3)O)C)C(CC(C5OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)OC9CCC(C(O9)C)O)C)C)C)C)OC1CC(C(C(O1)C)NC(=O)C)(C)O)C
SMILES (Isomeric) CCC[C@@H]1C[C@]23[C@@H](C=C1)/C=C(/[C@H](C(C=C([C@@H]4C=C[C@H]5[C@H]([C@@]4(/C(=C(\C2=O)/C(=O)O3)/O)C)[C@H](C[C@@H]([C@@H]5O[C@@H]6CC([C@@H]([C@H](O6)C)O[C@@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O[C@H]9CC[C@@H]([C@H](O9)C)O)C)C)C)C)O[C@H]1C[C@]([C@H]([C@@H](O1)C)NC(=O)C)(C)O)\C
InChI InChI=1S/C68H103NO20/c1-15-16-42-17-18-43-25-35(6)58(88-54-30-66(13,78)62(40(11)83-54)69-41(12)70)33(4)23-31(2)45-20-19-44-56(67(45,14)63(75)55-64(76)68(43,29-42)89-65(55)77)32(3)24-34(5)59(44)85-53-28-49(84-50-22-21-46(71)36(7)79-50)61(39(10)82-53)87-52-27-48(73)60(38(9)81-52)86-51-26-47(72)57(74)37(8)80-51/h17-20,23,25,32-34,36-40,42-54,56-62,71-75,78H,15-16,21-22,24,26-30H2,1-14H3,(H,69,70)/b31-23?,35-25+,63-55-/t32-,33?,34-,36+,37+,38+,39+,40-,42-,43-,44-,45-,46-,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,58-,59-,60+,61+,62-,66-,67+,68-/m0/s1
InChI Key WVWPUYZPOCJSRH-SIIKBCQZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H103NO20
Molecular Weight 1254.50 g/mol
Exact Mass 1253.70734467 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 6.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(2S,3S,4S,6R)-6-[[(1S,3R,6S,7E,9S,13S,16S,17S,18S,20S,21R,22S,23Z)-17-[(2S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide

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 99.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.73% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.09% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.38% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.79% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.74% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.20% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.26% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.18% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 87.35% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.10% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.98% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.40% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.22% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.84% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 83.76% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.30% 95.64%
CHEMBL5255 O00206 Toll-like receptor 4 82.85% 92.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.71% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL4208 P20618 Proteasome component C5 81.77% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.09% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.17% 94.00%

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 126456155
LOTUS LTS0229297
wikiData Q105313842