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Diadinochrome 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 3391964e-72c3-44fd-b241-9bf24976abb4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
SMILES (Canonical) CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C
SMILES (Isomeric) CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
InChI InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1
InChI Key USOIUYXBYYVLLZ-PMBXBIOBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54O3
Molecular Weight 582.90 g/mol
Exact Mass 582.40729558 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 9.70

Synonyms

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Diadinochrome A
CHEBI:181813
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-6-ol

2D Structure

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2D Structure of Diadinochrome 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 96.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.64% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.14% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 90.12% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.20% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.50% 92.94%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.41% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.19% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.18% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.10% 92.97%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.10% 93.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.93% 93.56%
CHEMBL2581 P07339 Cathepsin D 84.25% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL2004 P48443 Retinoid X receptor gamma 82.08% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.25% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.06% 86.33%
CHEMBL1870 P28702 Retinoid X receptor beta 80.52% 95.00%

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 101176786
LOTUS LTS0087459
wikiData Q105278388