(8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-3-yl)methyl acetate

Details

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Internal ID f6f51fb0-5c8a-4be8-a9db-48c04027dadb
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-3-yl)methyl acetate
SMILES (Canonical) CC(=O)OCC1=C2CCC3(C(CC(C(C3C2OC1=O)(C)O)OC(=O)C)O)C
SMILES (Isomeric) CC(=O)OCC1=C2CCC3(C(CC(C(C3C2OC1=O)(C)O)OC(=O)C)O)C
InChI InChI=1S/C19H26O8/c1-9(20)25-8-12-11-5-6-18(3)13(22)7-14(26-10(2)21)19(4,24)16(18)15(11)27-17(12)23/h13-16,22,24H,5-8H2,1-4H3
InChI Key DZOYBWIJERJQJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H26O8
Molecular Weight 382.40 g/mol
Exact Mass 382.16276778 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-3-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.95% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.72% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.58% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.82% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.56% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.27% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.77% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.25% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.13% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.86% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.82% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.53% 90.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.38% 92.62%

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.
Achillea fragrantissima
Artemisia ludoviciana

Cross-Links

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PubChem 15627979
LOTUS LTS0039004
wikiData Q104991927