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(2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoic acid

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 b55ffb24-61d7-4890-9f1c-7c1778d9968b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H60O10/c1-12-25(29-18(4)15-31(11,42-29)34(41)20(6)16-32(13-2,44-34)24(10)35)27(37)21(7)26(36)22(8)28-17(3)14-19(5)33(40,43-28)23(9)30(38)39/h17-26,28-29,35-36,40-41H,12-16H2,1-11H3,(H,38,39)/t17-,18-,19+,20+,21-,22-,23+,24?,25-,26+,28-,29-,31-,32+,33+,34+/m0/s1
InChI Key KBMHUXNBEGGVEI-ADSUOKRVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H60O10
Molecular Weight 628.80 g/mol
Exact Mass 628.41864811 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoic acid

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 98.05% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.45% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.56% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.38% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.93% 91.11%
CHEMBL206 P03372 Estrogen receptor alpha 94.09% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.85% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.12% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.97% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 91.41% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.64% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.36% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.22% 95.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.06% 86.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.57% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.12% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.08% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.63% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.60% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.48% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 82.21% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.00% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.41% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.34% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.01% 96.21%

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 101280804
LOTUS LTS0073725
wikiData Q104402201