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Triptocallol

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 3b644646-6d44-4c5c-b3aa-1bbbe8d2b580
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILES (Canonical) CC(C)C1=C(C2=C(C=C1)C3(CCC(C(C3CC2)(C)CO)O)C)OC
SMILES (Isomeric) CC(C)C1=C(C2=C(C=C1)[C@]3(CC[C@@H]([C@]([C@@H]3CC2)(C)CO)O)C)OC
InChI InChI=1S/C21H32O3/c1-13(2)14-6-8-16-15(19(14)24-5)7-9-17-20(16,3)11-10-18(23)21(17,4)12-22/h6,8,13,17-18,22-23H,7,9-12H2,1-5H3/t17-,18+,20-,21-/m1/s1
InChI Key WWWGODYSDJATPL-KOUHRCEDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O3
Molecular Weight 332.50 g/mol
Exact Mass 332.23514488 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 4.80

Synonyms

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(1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

2D Structure

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2D Structure of Triptocallol

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 96.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.03% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.71% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.47% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.21% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.70% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.13% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.87% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.12% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.12% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.12% 89.62%
CHEMBL1871 P10275 Androgen Receptor 83.57% 96.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.28% 93.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.02% 92.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.51% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.43% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.45% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.23% 90.17%

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.
Tripterygium wilfordii

Cross-Links

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PubChem 10860551
LOTUS LTS0056329
wikiData Q105314385