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CID 10843073

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 8ae23c3a-7047-4c44-ae4f-81eba9c7a9c3
Taxonomy Lipids and lipid-like molecules > Endocannabinoids
IUPAC Name [(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-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)OC(CO)C(C(C(CO)O)O)O)O)O)OC1C(C(C(C(O1)CO)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)O[C@H](CO)[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)CO)O)O)O
InChI InChI=1S/C41H74O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(19-44)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-30(18-43)35(49)34(48)29(45)17-42/h14-16,20-22,25-27,29-39,41-52H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20-,21-,22-,25-,26-,27-,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39+,41-/m0/s1
InChI Key ZGYDGOMGZVDMKG-RFEPXNHGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H74O15
Molecular Weight 807.00 g/mol
Exact Mass 806.50277165 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 2.70

Synonyms

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CHEBI:220054
[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate

2D Structure

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2D Structure of CID 10843073

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 97.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.13% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.55% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.01% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.98% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.79% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.30% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 89.19% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.70% 97.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.67% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.07% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.44% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.56% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.84% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.59% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 80.04% 90.17%

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 10843073
LOTUS LTS0063443
wikiData Q77568692