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Pargamicin 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 3575413c-11b6-4dc4-978b-225764391f4f
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (3S,6R,16R,22R,24R)-16-benzyl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-13-propan-2-yl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H50N8O9/c1-19(2)26-31(47)39-23(13-10-14-34-39)30(46)38(6)27(33(3,4)49)32(48)40-24(16-21(42)17-35-40)29(45)37(5)18-25(43)36-22(28(44)41(26)50)15-20-11-8-7-9-12-20/h7-9,11-12,19,21-24,26-27,34-35,42,49-50H,10,13-18H2,1-6H3,(H,36,43)/t21-,22-,23-,24-,26?,27-/m1/s1
InChI Key FQDZOOBJRFYXQS-QMACPEBCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50N8O9
Molecular Weight 702.80 g/mol
Exact Mass 702.37007520 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 0.00

Synonyms

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(3S,6R,16R,22R,24R)-16-benzyl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-13-propan-2-yl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone
(3S,6R,16R,22R,24R)-16-benzyl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-13-propan-2-yl-1,4,10,11,14,17,20,26-octazatricyclo(20.4.0.06,11)hexacosane-2,5,12,15,18,21-hexone
RefChem:170069
CHEBI:225983

2D Structure

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2D Structure of Pargamicin 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
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.46% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 96.28% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.21% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 93.60% 97.05%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.20% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.76% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.30% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.05% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.32% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.87% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.20% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.52% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.45% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 83.22% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.36% 93.03%

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 132571536
LOTUS LTS0134249
wikiData Q104999569