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Phomazine C

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 0201dcf4-ac6e-43b9-9913-b089acd565c9
Taxonomy Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
IUPAC Name (1R,4S,5R,6S,9R,11R,14S,15R,16S,19R)-5,6,15,16-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
SMILES (Canonical) C1C(C(C2C(C1=O)CC34N2C(=O)C5(CC6C(N5C3=O)C(C(CC6=O)O)O)SS4)O)O
SMILES (Isomeric) C1[C@@H]([C@@H]([C@@H]2[C@H](C1=O)C[C@]34N2C(=O)[C@@]5(C[C@@H]6[C@H](N5C3=O)[C@H]([C@H](CC6=O)O)O)SS4)O)O
InChI InChI=1S/C18H20N2O8S2/c21-7-1-9(23)13(25)11-5(7)3-17-15(27)20-12-6(8(22)2-10(24)14(12)26)4-18(20,30-29-17)16(28)19(11)17/h5-6,9-14,23-26H,1-4H2/t5-,6-,9-,10-,11-,12-,13-,14-,17+,18+/m0/s1
InChI Key YNFKMTRYYNDXHU-PLFLVPLZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H20N2O8S2
Molecular Weight 456.50 g/mol
Exact Mass 456.06610795 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP -3.70

Synonyms

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CHEMBL3104416

2D Structure

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2D Structure of Phomazine C

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.92% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.56% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.87% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.55% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.67% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.92% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.93% 99.23%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.67% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.58% 95.62%

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 76317377
LOTUS LTS0212866
wikiData Q77504120