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Abacopterin 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 9e5be78c-4816-4907-8ced-65ec0df74d39
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name (3S,5R,6S,7S,8R,14R,16S)-5-(hydroxymethyl)-16-(4-methoxyphenyl)-19-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,9,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),11,13(18)-triene-6,7,14-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H38O15/c1-11-25-14(10-40-28-23(37)21(35)18(9-32)43-30(28)44-25)27(45-29-24(38)22(36)20(34)17(8-31)42-29)19-15(33)7-16(41-26(11)19)12-3-5-13(39-2)6-4-12/h3-6,15-18,20-24,28-38H,7-10H2,1-2H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,28-,29+,30+/m1/s1
InChI Key BNUJOMJNLGIKGM-HLDXYIHRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H38O15
Molecular Weight 638.60 g/mol
Exact Mass 638.22107050 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP -1.20

Synonyms

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CHEBI:65357
(2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-yl beta-D-glucopyranoside
CHEMBL510150
Q27133799
(3S,5R,6S,7S,8R,14R,16S)-5-(hydroxymethyl)-16-(4-methoxyphenyl)-19-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,9,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),11,13(18)-triene-6,7,14-triol

2D Structure

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2D Structure of Abacopterin 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.23% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL4208 P20618 Proteasome component C5 92.77% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.07% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.39% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.16% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.70% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.22% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.67% 86.92%

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 11592643
LOTUS LTS0239267
wikiData Q27133799