Putranjivadione

Details

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Internal ID e7bfc1b4-c0c9-45da-8762-19386780872d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione
SMILES (Canonical) CC1C(=O)CCC2C1(CC(=O)C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
SMILES (Isomeric) CC1C(=O)CCC2C1(CC(=O)C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
InChI InChI=1S/C30H48O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19,22-24H,9-18H2,1-8H3
InChI Key GPIWSGIAALYKPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O2
Molecular Weight 440.70 g/mol
Exact Mass 440.365430770 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 8.20

Synonyms

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D:A-Friedooleanane-3,7-dione
GPIWSGIAALYKPX-UHFFFAOYSA-N
4,4a,6b,8a,11,11,12b,14a-Octamethyloctadecahydro-3,6(2H,4H)-picenedione #

2D Structure

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2D Structure of Putranjivadione

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.28% 97.25%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.25% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.55% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.49% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.94% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.66% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.35% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.35% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.48% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.72% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.09% 99.23%
CHEMBL1871 P10275 Androgen Receptor 82.07% 96.43%
CHEMBL1902 P62942 FK506-binding protein 1A 81.68% 97.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.24% 96.77%

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.
Camellia crassicolumna
Drypetes gossweileri
Drypetes inaequalis
Drypetes laciniata
Drypetes molunduana
Drypetes tessmanniana
Euonymus laxiflorus
Putranjiva roxburghii

Cross-Links

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PubChem 634915
LOTUS LTS0221734
wikiData Q105023682