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Penixylarin D

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 8077d3bb-f28e-4faa-ae71-954e4c0d3380
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name 2,4-dihydroxy-6-[(12S)-12-sulfooxyheptadecyl]benzoic acid
SMILES (Canonical) CCCCCC(CCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O)OS(=O)(=O)O
SMILES (Isomeric) CCCCC[C@@H](CCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O)OS(=O)(=O)O
InChI InChI=1S/C24H40O8S/c1-2-3-11-15-21(32-33(29,30)31)16-13-10-8-6-4-5-7-9-12-14-19-17-20(25)18-22(26)23(19)24(27)28/h17-18,21,25-26H,2-16H2,1H3,(H,27,28)(H,29,30,31)/t21-/m0/s1
InChI Key KFMWPCQMXUAMMV-NRFANRHFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H40O8S
Molecular Weight 488.60 g/mol
Exact Mass 488.24438940 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 7.90

Synonyms

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2,4-Dihydroxy-6-((12S)-12-(sulfooxy)heptadecyl)benzoate
2,4-Dihydroxy-6-((12S)-12-(sulphooxy)heptadecyl)benzoate
2,4-Dihydroxy-6-[(12S)-12-(sulfooxy)heptadecyl]benzoate
2,4-Dihydroxy-6-[(12S)-12-(sulphooxy)heptadecyl]benzoate
2,4-Dihydroxy-6-((12S)-12-(sulphooxy)heptadecyl)benzoic acid
2,4-dihydroxy-6-((12S)-12-sulfooxyheptadecyl)benzoic acid
2,4-Dihydroxy-6-[(12S)-12-(sulphooxy)heptadecyl]benzoic acid
2,4-dihydroxy-6-[(12S)-12-sulfooxyheptadecyl]benzoic acid
RefChem:171239
CHEMBL4548548
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Penixylarin D

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
CHEMBL2581 P07339 Cathepsin D 98.04% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.43% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.11% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 92.59% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.82% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.69% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.48% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.32% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.54% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.20% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.02% 90.71%
CHEMBL3194 P02766 Transthyretin 85.99% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.85% 97.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.30% 94.42%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.81% 96.12%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.25% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.18% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 81.96% 93.31%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.85% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.53% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.17% 85.31%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.08% 94.08%

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 145721056
LOTUS LTS0121847
wikiData Q105140476