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Trichonin

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 7da7b187-9f40-4686-9415-3b60949f1deb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (6S)-2,5-dihydroxy-2-methyl-6-[(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
SMILES (Canonical) CC(C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(CC(=O)C(C)(C)O)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(CC(=O)C(C)(C)O)O
InChI InChI=1S/C42H70O14/c1-20(24(44)17-28(45)39(4,5)52)21-11-15-42(8)23-9-10-27-38(2,3)29(13-14-40(27,6)22(23)12-16-41(21,42)7)56-37-35(51)33(49)31(47)26(55-37)19-53-36-34(50)32(48)30(46)25(18-43)54-36/h12,20-21,23-27,29-37,43-44,46-52H,9-11,13-19H2,1-8H3/t20-,21+,23+,24?,25?,26?,27-,29-,30?,31?,32?,33?,34?,35?,36?,37?,40+,41+,42-/m0/s1
InChI Key UTLMKDSLDXMRLW-CQPFYUCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O14
Molecular Weight 799.00 g/mol
Exact Mass 798.47655690 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.90

Synonyms

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NSC381059
CHEMBL1988628
NSC-381059
NCI60_003610

2D Structure

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2D Structure of Trichonin

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 99.47% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.27% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.12% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.47% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 88.35% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.95% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.36% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.34% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.23% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.08% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.38% 95.56%
CHEMBL5028 O14672 ADAM10 83.31% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.69% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.96% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.01% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.65% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.60% 94.45%

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 5458918
LOTUS LTS0072670
wikiData Q105278866