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Penicimarin C

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 f05c59c4-30c6-4769-b884-1323c54ec38f
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (3R)-7-hydroxy-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H20O5/c1-9(16)4-3-5-11-8-10-6-7-12(17)14(19-2)13(10)15(18)20-11/h6-7,9,11,16-17H,3-5,8H2,1-2H3/t9-,11+/m0/s1
InChI Key BVVXKQVJVHFVBC-GXSJLCMTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O5
Molecular Weight 280.32 g/mol
Exact Mass 280.13107373 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 2.30

Synonyms

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(3R)-7-hydroxy-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
(3R)-7-hydroxy-3-((4S)-4-hydroxypentyl)-8-methoxy-3,4-dihydroisochromen-1-one
RefChem:170960
CHEBI:200871

2D Structure

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2D Structure of Penicimarin C

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 98.99% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.97% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.23% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.78% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.27% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.97% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.48% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.05% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.58% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.94% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.03% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.91% 91.49%
CHEMBL2535 P11166 Glucose transporter 81.37% 98.75%

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 71665536
LOTUS LTS0205208
wikiData Q77280450