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[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate

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 6fb38818-d77e-451d-8c92-3c272ef869bb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O9/c1-16-11-23(36)41-20-13-31(6)21-12-19(40-17(2)34)27-29(3,4)22(42-28-26(38)25(37)18(35)14-39-28)7-8-33(27)15-32(21,33)10-9-30(31,5)24(16)20/h16,18-28,35-38H,7-15H2,1-6H3/t16-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,30-,31+,32+,33-/m1/s1
InChI Key VBAWUAZSNLINMS-HTJXPMPVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O9
Molecular Weight 592.80 g/mol
Exact Mass 592.36113323 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL204 P00734 Thrombin 96.89% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.53% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.66% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.05% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.59% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 90.62% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.68% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.01% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.73% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.55% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.09% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.59% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.34% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.08% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.70% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.67% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.67% 82.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.45% 89.50%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.77% 83.65%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.70% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 80.69% 95.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.65% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.42% 92.50%

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 101662538
LOTUS LTS0128822
wikiData Q105283122