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[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

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 c45c66df-9ec5-4c64-a27e-9309454ed7fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
SMILES (Canonical) CCC(C)CC(C)CC(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)OCC(C(C(CO)O)O)O)O)O)OC1C(C(C(C(O1)COC(=O)C)O)O)O
SMILES (Isomeric) CC[C@H](C)C[C@H](C)C[C@H](C)[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O
InChI InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23-,26-,27-,28-,31+,32+,33+,34-,35+,36+,37+,38-,39-,40+,42-/m0/s1
InChI Key NCIXLNTUPVOTSJ-UTVSEKIBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H74O15
Molecular Weight 819.00 g/mol
Exact Mass 818.50277165 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.37% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.84% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.84% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.65% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.40% 97.21%
CHEMBL226 P30542 Adenosine A1 receptor 93.80% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.44% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.12% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.79% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.99% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.44% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.89% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.59% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.46% 99.23%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 85.79% 87.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.72% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.76% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.25% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cynara cardunculus

Cross-Links

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PubChem 10509649
LOTUS LTS0175985
wikiData Q105349372