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Picrasin G

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 ee9c9f90-832a-41be-91e0-792ab18c28b5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name (1S,2S,4S,6R,7S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
SMILES (Canonical) CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4(CC(=O)O3)O)C)OC)C)C)O
SMILES (Isomeric) C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@]4(CC(=O)O3)O)C)OC)C)C)O
InChI InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9-,11+,12+,13-,17-,19+,20-,21-/m1/s1
InChI Key WUGDTWXOAUNOCM-NJECMDHZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O7
Molecular Weight 392.40 g/mol
Exact Mass 392.18350323 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 0.50

Synonyms

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35598-69-7
(1S,2S,4S,6R,7S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
CHEBI:80894
DTXSID80956975
C17054
Q27151391
2,14-Dihydroxy-12-methoxypicras-12-ene-1,11,16-trione

2D Structure

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2D Structure of Picrasin G

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.04% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.89% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.07% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.95% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.44% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.23% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.78% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.14% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.89% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.44% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.38% 89.00%

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.
Picrasma quassioides

Cross-Links

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PubChem 182244
LOTUS LTS0137328
wikiData Q27151391