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WF 11605

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 31ad6c01-7c37-4c26-85d0-efb1c281e230
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60O11/c1-18(2)19(3)38(10)26(41)16-37(9)22-11-12-25-34(5,6)31(49-33-29(44)28(43)27(42)24(17-39)48-33)23(47-20(4)40)15-35(25,7)21(22)13-14-36(37,8)30(38)32(45)46/h18-19,23-25,27-31,33,39,42-44H,11-17H2,1-10H3,(H,45,46)/t19-,23-,24-,25+,27-,28+,29-,30+,31+,33+,35-,36+,37-,38+/m1/s1
InChI Key FBAPXRMZLULGNA-TVJNVOSNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O11
Molecular Weight 692.90 g/mol
Exact Mass 692.41356273 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 4.00

Synonyms

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AKOS040745671
(1S,2R,4As,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid

2D Structure

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2D Structure of WF 11605

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 98.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.01% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 90.65% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.85% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 88.29% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.17% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.90% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.33% 97.09%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.06% 92.78%
CHEMBL5255 O00206 Toll-like receptor 4 84.63% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 84.58% 95.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.29% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.79% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.64% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.49% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.06% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.89% 93.04%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.78% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.19% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 82.17% 97.79%
CHEMBL5028 O14672 ADAM10 82.11% 97.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.04% 82.50%
CHEMBL4444 P04070 Vitamin K-dependent protein C 81.27% 93.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.49% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.48% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.38% 96.38%

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 10078394
LOTUS LTS0127970
wikiData Q77568667