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Bionectriol D

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 858a1d29-6c58-4ca1-961f-05de7ba818d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/b21-15+,24-17+,25-16+/t19-,20-,22-,23-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,38-/m0/s1
InChI Key IXACCXKOOUBCOZ-SMYMJKOMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H68O11
Molecular Weight 700.90 g/mol
Exact Mass 700.47616298 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 5.70

Synonyms

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CHEMBL3344129
CHEBI:189281
(2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trienoic acid

2D Structure

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2D Structure of Bionectriol D

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 97.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.01% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.00% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.71% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.81% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.75% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.67% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.77% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.52% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.61% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.85% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.24% 82.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.53% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 101888806
LOTUS LTS0130543
wikiData Q77505731