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Peniopholide

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 5ae8ae86-418e-404e-99ac-3a206b0d0883
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O3/c1-13(2)6-4-7-14(3)10(13)5-8-15(17)11(14)9-18-12(15)16/h10-11,17H,4-9H2,1-3H3/t10-,11+,14-,15+/m0/s1
InChI Key ARYYYZGVCTUYKP-IDTSFGKNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 3.30

Synonyms

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(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo(e)(2)benzofuran-3-one
(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
RefChem:171150
CHEMBL518266
CHEBI:205557
(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzouran-3-one

2D Structure

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2D Structure of Peniopholide

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.99% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.04% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.87% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.69% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.55% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.76% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.66% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.67% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.10% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.08% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 10354866
LOTUS LTS0055799
wikiData Q77425218