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(7R,12S,13S)-3,12,13,22,26-pentahydroxy-21-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,19,21,25-octaene-5,24-dione

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 c82ea73a-40f0-4675-aa54-de0ec4331c8a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (7R,12S,13S)-3,12,13,22,26-pentahydroxy-21-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,19,21,25-octaene-5,24-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H58O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-24,26-29,32,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16?,17?,18?,20-,22?,23?,24?,26?,27?,28?,29?,32?,36?,37+,42+,43?,44?/m1/s1
InChI Key HBTIHMDJDHQGMZ-SHTUKVLRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H58O20
Molecular Weight 942.90 g/mol
Exact Mass 942.35214424 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,12S,13S)-3,12,13,22,26-pentahydroxy-21-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,19,21,25-octaene-5,24-dione

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 99.55% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.82% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.23% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.60% 97.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.97% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.58% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.32% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.96% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.68% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.61% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.82% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.60% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.16% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 81.28% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.27% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.26% 97.14%

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 162820947
LOTUS LTS0057737
wikiData Q105025483