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Noboritomycin B

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 e81286dd-55e2-4c1a-b316-a1015cd937e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 6-[(2S,4R,5S,6S,8R)-8-[(1R,2R,3S,5S,7R,9S,10S,12R,15R)-3-[(2R,4R,5S)-5-ethoxycarbonyl-4-hydroxyoxolan-2-yl]-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-3-ethyl-2-hydroxybenzoic acid
SMILES (Canonical) CCC1=C(C(=C(C=C1)C(C)CC(C)C(C(C)C(=O)C(C)C2C(CC(C3(O2)C=CC(C4(O3)C(C(C(O4)(C)C5CC(C(O5)C(=O)OCC)O)OC)C)O)C)C)O)C(=O)O)O
SMILES (Isomeric) CCC1=C(C(=C(C=C1)[C@@H](C)C[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](C)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)[C@@H]([C@H]([C@](O4)(C)[C@H]5C[C@H]([C@H](O5)C(=O)OCC)O)OC)C)O)C)C)O)C(=O)O)O
InChI InChI=1S/C44H66O14/c1-12-28-14-15-29(33(36(28)49)40(50)51)21(3)18-22(4)34(47)25(7)35(48)26(8)37-23(5)19-24(6)43(56-37)17-16-31(46)44(58-43)27(9)39(53-11)42(10,57-44)32-20-30(45)38(55-32)41(52)54-13-2/h14-17,21-27,30-32,34,37-39,45-47,49H,12-13,18-20H2,1-11H3,(H,50,51)/t21-,22+,23-,24+,25-,26-,27+,30+,31+,32+,34-,37-,38-,39+,42-,43-,44-/m0/s1
InChI Key AFGBEDQMTFPVJS-NONQZKDXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H66O14
Molecular Weight 819.00 g/mol
Exact Mass 818.44525677 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 6.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Noboritomycin B

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 98.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.35% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.65% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.63% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.59% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.14% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.03% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.63% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.38% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.93% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.84% 92.62%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.50% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.07% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.01% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.94% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.93% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.84% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 82.72% 97.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.49% 89.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.46% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.42% 96.47%

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 139589138
LOTUS LTS0200668
wikiData Q104911159