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[(6S,13S)-13-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol

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 ebbbd85f-6272-4d7b-8a46-3fc1b419369d
Taxonomy Organoheterocyclic compounds > Diazines > Pyrazines
IUPAC Name [(6S,13S)-13-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H16N2O4/c15-3-7-1-9-11(5-17-7)14-10-2-8(4-16)18-6-12(10)13-9/h7-8,15-16H,1-6H2/t7-,8-/m0/s1
InChI Key FDOHUZKENKIHJT-YUMQZZPRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H16N2O4
Molecular Weight 252.27 g/mol
Exact Mass 252.11100700 g/mol
Topological Polar Surface Area (TPSA) 84.70 Ų
XlogP -1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6S,13S)-13-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol

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 86.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.76% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.36% 96.09%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.38% 98.46%

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 23425590
LOTUS LTS0166139
wikiData Q104993679