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[(1R,3S,5R,7S,9R,11S,13R,14R,16S,18R,20S,22R,25S,27S,30S,31R,33R,34S,35R,37R,40S,42R,44S,46S,48R)-40-[(2S,3Z)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate

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 b5242ec4-bcb0-40c6-830a-ce979a8ea91b
Taxonomy Phenylpropanoids and polyketides > Ciguatera toxins
IUPAC Name [(1R,3S,5R,7S,9R,11S,13R,14R,16S,18R,20S,22R,25S,27S,30S,31R,33R,34S,35R,37R,40S,42R,44S,46S,48R)-40-[(2S,3Z)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate
SMILES (Canonical) CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(C=CC(=C)C(C=C)O)O)OC1(C9O)C)C
SMILES (Isomeric) C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@@](O2)(CC[C@@H]4[C@H](O3)C[C@H]5[C@@H](O4)C[C@@H]6[C@H](O5)C[C@H]7[C@@H](O6)C[C@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@H]8[C@@H]1O[C@H]9[C@H](C8)O[C@H]1C[C@@H]2[C@@H](CC(=C)[C@H](O2)[C@](C)(/C=C\C(=C)C(C=C)O)O)O[C@@]1([C@H]9O)C)C
InChI InChI=1S/C55H82O22S2/c1-10-30(56)27(2)11-14-51(5,58)50-29(4)19-39-38(72-50)25-46-55(9,75-39)49(57)48-42(71-46)23-41-47(73-48)28(3)12-15-53(7)44(70-41)26-43-54(8,77-53)16-13-31-32(69-43)20-34-33(66-31)21-35-36(67-34)22-40-37(68-35)24-45(76-79(62,63)64)52(6,74-40)17-18-65-78(59,60)61/h10-11,14,28,30-50,56-58H,1-2,4,12-13,15-26H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b14-11-/t28-,30?,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42-,43-,44+,45+,46-,47+,48-,49-,50-,51-,52+,53-,54-,55-/m0/s1
InChI Key CWRLIVGLMMHNBD-HUYSUFTRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C55H82O22S2
Molecular Weight 1159.40 g/mol
Exact Mass 1158.47391659 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,5R,7S,9R,11S,13R,14R,16S,18R,20S,22R,25S,27S,30S,31R,33R,34S,35R,37R,40S,42R,44S,46S,48R)-40-[(2S,3Z)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate

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 99.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.88% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.58% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.22% 91.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.07% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.15% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.32% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.90% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.88% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.84% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.68% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.26% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.25% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.02% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.67% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.39% 94.45%
CHEMBL233 P35372 Mu opioid receptor 87.61% 97.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.50% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.41% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.71% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.65% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 84.83% 94.73%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.71% 93.04%
CHEMBL238 Q01959 Dopamine transporter 84.46% 95.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.12% 96.90%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.51% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.88% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.28% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.75% 95.71%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.24% 96.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.16% 100.00%

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 101198549
LOTUS LTS0103226
wikiData Q104971475