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(5-Acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-][1]benzouran-4-yl)methyl acetate

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 ec42c0a6-0ae8-4b51-bf06-175cc64ecb13
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl)methyl acetate
SMILES (Canonical) CC1C2C(CC3(C1=CC(=O)O3)OC)C4(CCCC(C4C(C2O)OC(=O)C)(C)COC(=O)C)C
SMILES (Isomeric) CC1C2C(CC3(C1=CC(=O)O3)OC)C4(CCCC(C4C(C2O)OC(=O)C)(C)COC(=O)C)C
InChI InChI=1S/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3
InChI Key HDDNZVWBRRAOGK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O8
Molecular Weight 464.50 g/mol
Exact Mass 464.24101810 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.60

Synonyms

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(5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-][1]benzouran-4-yl)methyl acetate
(5-Acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl)methyl acetate

2D Structure

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2D Structure of (5-Acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-][1]benzouran-4-yl)methyl acetate

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 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.11% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.29% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.87% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.96% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.04% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.36% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.68% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.50% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.95% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.33% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.92% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.79% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 83.03% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.67% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 82.57% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.57% 81.11%
CHEMBL1951 P21397 Monoamine oxidase A 81.60% 91.49%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.40% 93.00%
CHEMBL5028 O14672 ADAM10 81.39% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.70% 96.43%

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.
Myrospermum frutescens

Cross-Links

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PubChem 72831081
LOTUS LTS0075154
wikiData Q105026270