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Napyradiomycin 2

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 4951bb2e-2025-4316-ba3e-e440e48205a1
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (1R,3Z,7E,18S)-11,18,22-trihydroxy-8-(hydroxymethyl)-4,19,19-trimethyl-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,7,10,12,14(22),16-hexaene-15,21-dione
SMILES (Canonical) CC1=CCC23C(=CC(C(O2)(C)C)O)C(=O)C4=C(C(=C(C=C4C3=O)O)CC(=CCC1)CO)O
SMILES (Isomeric) C/C/1=C/C[C@]23C(=C[C@@H](C(O2)(C)C)O)C(=O)C4=C(C(=C(C=C4C3=O)O)C/C(=C\CC1)/CO)O
InChI InChI=1S/C25H28O7/c1-13-5-4-6-14(12-26)9-15-18(27)10-16-20(21(15)29)22(30)17-11-19(28)24(2,3)32-25(17,8-7-13)23(16)31/h6-7,10-11,19,26-29H,4-5,8-9,12H2,1-3H3/b13-7-,14-6+/t19-,25+/m0/s1
InChI Key BKEDHHFOCFGVBQ-QVWGALEVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O7
Molecular Weight 440.50 g/mol
Exact Mass 440.18350323 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 1.40

Synonyms

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(1R,3Z,7E,18S)-11,18,22-trihydroxy-8-(hydroxymethyl)-4,19,19-trimethyl-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,7,10,12,14(22),16-hexaene-15,21-dione
(1R,3Z,7E,18S)-11,18,22-trihydroxy-8-(hydroxymethyl)-4,19,19-trimethyl-20-oxatetracyclo(11.7.1.110,14.01,16)docosa-3,7,10,12,14(22),16-hexaene-15,21-dione
RefChem:164793
CHEBI:202245

2D Structure

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2D Structure of Napyradiomycin 2

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 99.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.34% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.16% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.08% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.05% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.09% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.80% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.52% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.78% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.75% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.36% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.25% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.72% 96.77%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.21% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.75% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.02% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.64% 94.00%

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 102101060
LOTUS LTS0092154
wikiData Q77370140