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Phomarol

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 4be7ab85-1044-49b2-a073-eb1bec8ffbb4
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,7R,9S,14R,16S,17R,18S,21S)-17,21-dimethyl-16-[(E)-prop-1-enyl]-15-oxapentacyclo[12.6.1.02,12.05,11.018,21]henicosa-2(12),3,5(11)-triene-7,9,17-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34O4/c1-4-5-22-25(3,28)21-9-8-20-17-7-6-14-10-15(26)11-16(27)12-18(14)19(17)13-23(29-22)24(20,21)2/h4-7,15-16,20-23,26-28H,8-13H2,1-3H3/b5-4+/t15-,16-,20+,21+,22+,23-,24+,25-/m1/s1
InChI Key IVFLABXZDZRHJH-LYVWAABPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O4
Molecular Weight 398.50 g/mol
Exact Mass 398.24570956 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 3.20

Synonyms

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(1S,7R,9S,14R,16S,17R,18S,21S)-17,21-dimethyl-16-[(E)-prop-1-enyl]-15-oxapentacyclo[12.6.1.02,12.05,11.018,21]henicosa-2(12),3,5(11)-triene-7,9,17-triol
(1S,7R,9S,14R,16S,17R,18S,21S)-17,21-dimethyl-16-((E)-prop-1-enyl)-15-oxapentacyclo(12.6.1.02,12.05,11.018,21)henicosa-2(12),3,5(11)-triene-7,9,17-triol
RefChem:173296
CHEBI:202021

2D Structure

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2D Structure of Phomarol

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 97.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.42% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.09% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.59% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.48% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.84% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.21% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.11% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.16% 97.50%
CHEMBL5028 O14672 ADAM10 82.04% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.78% 93.56%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 81.76% 87.16%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.25% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.08% 85.00%

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 132542742
LOTUS LTS0122323
wikiData Q77368701