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Sapurimycin

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 d6ef8ed9-6e69-48a2-8f74-6eba67adcd59
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 2-[8,11-dihydroxy-2-[(2S,3S)-2-methyl-3-[(Z)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]acetic acid
SMILES (Canonical) CC=CC1C(O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3CC(=O)O)C(=O)C5=C(C=CC(=C5C4=O)O)O
SMILES (Isomeric) C/C=C\[C@H]1[C@@](O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3CC(=O)O)C(=O)C5=C(C=CC(=C5C4=O)O)O
InChI InChI=1S/C25H18O9/c1-3-4-15-25(2,34-15)16-9-14(28)18-10(8-17(29)30)7-11-19(24(18)33-16)23(32)21-13(27)6-5-12(26)20(21)22(11)31/h3-7,9,15,26-27H,8H2,1-2H3,(H,29,30)/b4-3-/t15-,25-/m0/s1
InChI Key MAUMGBVGKFVQCP-NAVFIMFESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H18O9
Molecular Weight 462.40 g/mol
Exact Mass 462.09508215 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 2.90

Synonyms

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Antibiotic DC 116
132609-35-9
133021-37-1
2-[8,11-dihydroxy-2-[(2S,3S)-2-methyl-3-[(Z)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]acetic acid
F73E77YAD2
DTXSID901043826
4H-Anthra(1,2-b)pyran-5-acetic acid, 7,12-dihydro-8,11-dihydroxy-2-(2-methyl-3-(1-propenyl)oxiranyl)-4,7,12-trioxo-, (2-alpha,3-alpha(Z))-(+)-
2-(8,11-dihydroxy-2-((2S,3S)-2-methyl-3-((Z)-prop-1-en-1-yl)oxiran-2-yl)-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-5-yl)acetic acid
4H-Anthra[1,2-b]pyran-5-acetic acid, 7,12-dihydro-8,11-dihydroxy-2-[2-methyl-3-(1-propenyl)oxiranyl]-4,7,12-trioxo-, [2alpha,3alpha(Z)]-(+)-

2D Structure

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2D Structure of Sapurimycin

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 99.65% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.64% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.22% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.05% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 89.27% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.11% 99.23%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.82% 80.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.34% 85.11%
CHEMBL3194 P02766 Transthyretin 85.30% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.26% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.01% 94.42%
CHEMBL1951 P21397 Monoamine oxidase A 80.82% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 80.74% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 80.37% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.20% 90.24%

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 6438624
LOTUS LTS0082584
wikiData Q76386672