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8-Methoxychlortetracycline

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 fed5d223-ea1d-488b-ada9-f3c0d6af0103
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILES (Canonical) CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)N)N(C)C)O
SMILES (Isomeric) C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)N)N(C)C)O
InChI InChI=1S/C23H25ClN2O9/c1-22(33)7-5-8-16(26(2)3)18(29)13(21(25)32)20(31)23(8,34)19(30)11(7)17(28)12-9(27)6-10(35-4)15(24)14(12)22/h6-8,16,27-28,31,33-34H,5H2,1-4H3,(H2,25,32)/t7-,8-,16-,22-,23-/m0/s1
InChI Key LITNLJPOCNTUJW-QYPDEEGYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H25ClN2O9
Molecular Weight 508.90 g/mol
Exact Mass 508.1248581 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP -1.30

Synonyms

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110298-63-0
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Sch 36969
Sch-36969
2-Naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-7-chloro-4-(dimethylamino)-1,11-dioxo-8-methoxy-6-methyl-3,6,10,12,12a-pentahydroxy-, (4S-(4-alpha,4a-alpha,5a-alpha,6-beta,12a-alpha))-
2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-8-methoxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-

2D Structure

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2D Structure of 8-Methoxychlortetracycline

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 99.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 94.96% 96.76%
CHEMBL340 P08684 Cytochrome P450 3A4 94.29% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.37% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.83% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.11% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.90% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.69% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.14% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.90% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.72% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.32% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.49% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.13% 94.42%
CHEMBL3474 P14555 Phospholipase A2 group IIA 85.61% 94.05%
CHEMBL1937 Q92769 Histone deacetylase 2 85.10% 94.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.88% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.51% 92.88%
CHEMBL4208 P20618 Proteasome component C5 84.12% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.95% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.60% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.69% 91.07%

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 54692978
LOTUS LTS0080803
wikiData Q105152355