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CID 9963368

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 067199f2-466c-4049-8ec7-13e2d54a6221
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (19E,21E,23Z,25Z,27E,29E,31E)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,11,13,37-heptahydroxy-17-[(8E,10E)-5-hydroxy-7-oxododeca-8,10-dien-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILES (Canonical) CC=CC=CC(=O)CC(CCC(C)C1C(C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CCCC(CC(CC(=O)O1)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O)C)O
SMILES (Isomeric) C/C=C/C=C/C(=O)CC(CCC(C)C1C(/C=C/C=C/C=C\C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(CC(CCCC(CC(CC(=O)O1)O)O)O)O)O)O)O)C(=O)O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O)C)O
InChI InChI=1S/C57H87NO18/c1-5-6-17-22-39(59)28-42(62)27-26-37(3)54-36(2)21-18-15-13-11-9-7-8-10-12-14-16-19-25-46(74-56-53(69)51(58)52(68)38(4)73-56)33-48-50(55(70)71)47(66)35-57(72,76-48)34-45(65)31-43(63)29-40(60)23-20-24-41(61)30-44(64)32-49(67)75-54/h5-19,21-22,25,36-38,40-48,50-54,56,60-66,68-69,72H,20,23-24,26-35,58H2,1-4H3,(H,70,71)/b6-5+,8-7-,11-9-,12-10+,15-13+,16-14+,21-18+,22-17+,25-19+/t36?,37?,38-,40?,41?,42?,43?,44?,45?,46?,47?,48?,50?,51+,52-,53+,54?,56?,57?/m1/s1
InChI Key UYVZDFZITZQRHC-LZFWWLPCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C57H87NO18
Molecular Weight 1074.30 g/mol
Exact Mass 1073.59231493 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 2.20

Synonyms

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3874 H3

2D Structure

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2D Structure of CID 9963368

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.56% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.73% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.48% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.24% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.53% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.92% 96.61%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.07% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.98% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.88% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.66% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.47% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.84% 89.34%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 86.78% 92.67%
CHEMBL3401 O75469 Pregnane X receptor 86.06% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.28% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.44% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.30% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.43% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.20% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.35% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.30% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 80.23% 97.79%

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 9963368
LOTUS LTS0057151
wikiData Q77518293