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Qinimycin 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 9f33f048-1fec-406e-89d1-2e3287d9c11e
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid
SMILES (Canonical) CC1C(CCC(O1)C2=C3C(=C(C=C2)O)C(C45C(OC(C(C4(C3=O)O5)O)CC(=O)O)C)O)N(C)C
SMILES (Isomeric) C[C@@H]1[C@H](CC[C@@H](O1)C2=C3C(=C(C=C2)O)[C@@H](C45[C@H](O[C@@H]([C@@H](C4(C3=O)O5)O)CC(=O)O)C)O)N(C)C
InChI InChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11-,13+,15-,16-,20+,22+,23?,24?/m1/s1
InChI Key IJWOGEDUGWKPMP-HEIGYANFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H31NO9
Molecular Weight 477.50 g/mol
Exact Mass 477.19988157 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP -2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Qinimycin 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
CHEMBL2581 P07339 Cathepsin D 99.17% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.91% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.21% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.04% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.31% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.95% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.47% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 82.53% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.48% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.13% 90.17%

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 139589660
LOTUS LTS0082595
wikiData Q105114187