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Trivirensol A

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 55e1abd0-cc8a-4cbf-8787-ccb540367c30
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name (5aS,6R,9S,9aS)-9-[[(E)-3-[(1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-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) CC(C)C1CCC2=C(C1C=C(CO)C(=O)OCC3(CCC(C(C3C(=O)O)C=C(CO)C(=O)OCC4(CCC(C5C4C(=O)OCC(=C5)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2
SMILES (Isomeric) CC(C)[C@H]1CCC2=C([C@@H]1/C=C(\CO)/C(=O)OC[C@@]3(CC[C@@H]([C@H]([C@@H]3C(=O)O)/C=C(\CO)/C(=O)OC[C@@]4(CC[C@@H]([C@@H]5[C@@H]4C(=O)OCC(=C5)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2
InChI InChI=1S/C45H62O16/c1-22(2)29-8-7-25-18-58-42(54)35(25)32(29)13-26(16-46)40(52)60-20-44(56)11-9-30(23(3)4)33(36(44)39(50)51)14-27(17-47)41(53)61-21-45(57)12-10-31(24(5)6)34-15-28(38(48)49)19-59-43(55)37(34)45/h13-15,22-24,29-34,36-37,46-47,56-57H,7-12,16-21H2,1-6H3,(H,48,49)(H,50,51)/b26-13+,27-14+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1
InChI Key BSUKTQJHXQIJRW-UEMMTAFQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H62O16
Molecular Weight 859.00 g/mol
Exact Mass 858.40378589 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 3.20

Synonyms

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(5AS,6R,9S,9as)-9-((((2E)-3-((1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-((((2E)-2-(hydroxymethyl)-3-((4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl)prop-2-enoyl)oxy)methyl)-6-(propan-2-yl)cyclohexyl)-2-(hydroxymethyl)prop-2-enoyl)oxy)methyl)-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylate
(5aS,6R,9S,9aS)-9-(((E)-3-((1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-(((E)-2-(hydroxymethyl)-3-((4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl)oxymethyl)-6-propan-2-ylcyclohexyl)-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
(5AS,6R,9S,9as)-9-({[(2E)-3-[(1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-6-(propan-2-yl)cyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxy}methyl)-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylate
(5aS,6R,9S,9aS)-9-[[(E)-3-[(1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-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
RefChem:192224
CHEMBL4436622
CHEBI:225653
BDBM50509323
(5aS,6R,9S,9aS)-9-[[(E)-3-[(1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzouran-4-yl]prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-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

2D Structure

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2D Structure of Trivirensol A

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 95.99% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.37% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.99% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.97% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.14% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.72% 96.47%
CHEMBL5028 O14672 ADAM10 88.48% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.67% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.89% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.70% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.59% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.48% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.35% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.35% 93.00%

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 145721277
LOTUS LTS0123454
wikiData Q104945424