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Trivirensol F

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 7d8b8e0a-6382-4bb5-af56-a3552e666dcb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (5aS,6R,9S,9aS)-9-[[(E)-3-[(3aS,4S,5R,7aS)-7a-[(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H62O14/c1-23(2)31-8-7-26(17-45)13-27(31)14-28(18-46)40(51)58-44-12-10-33(25(5)6)35(37(44)42(53)57-22-44)15-29(19-47)39(50)56-21-43(54)11-9-32(24(3)4)34-16-30(38(48)49)20-55-41(52)36(34)43/h13-16,23-25,27,31-37,45-47,54H,7-12,17-22H2,1-6H3,(H,48,49)/b28-14+,29-15+/t27-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m1/s1
InChI Key KFHAQDUENWYFDP-PSZBQQQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H62O14
Molecular Weight 815.00 g/mol
Exact Mass 814.41395665 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 3.40

Synonyms

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CHEMBL4476583

2D Structure

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2D Structure of Trivirensol F

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.41% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.60% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.03% 96.38%
CHEMBL230 P35354 Cyclooxygenase-2 89.16% 89.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.64% 100.00%
CHEMBL5028 O14672 ADAM10 86.90% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.72% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.04% 99.23%
CHEMBL4072 P07858 Cathepsin B 85.16% 93.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.01% 89.34%
CHEMBL1871 P10275 Androgen Receptor 84.28% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.29% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.23% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.87% 93.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.41% 98.75%

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 145721282
LOTUS LTS0072905
wikiData Q105140373