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Lactonamycin

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 b412d224-5554-489d-a564-a07c360c3803
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (15S,18S,22R)-2,9-dihydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone
SMILES (Canonical) CC1C(CCC(O1)OC23COC4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@@]23CO[C@@]4([C@@]2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
InChI InChI=1S/C28H27NO12/c1-11-15(30)4-5-18(39-11)41-26-10-38-27(37-3)8-17(32)40-28(26,27)24(35)21-13(23(26)34)6-12-7-16(31)20-14(19(12)22(21)33)9-29(2)25(20)36/h6-7,11,15,18,30-31,33H,4-5,8-10H2,1-3H3/t11-,15-,18-,26+,27-,28-/m0/s1
InChI Key XFQJOLWXLJXJSV-VUAGTGNDSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C28H27NO12
Molecular Weight 569.50 g/mol
Exact Mass 569.15332530 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 0.90

Synonyms

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(3aS,5aS,14aR)-9,13-dihydroxy-5a-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3a-methoxy-11-methyl-3,3a,11,12-tetrahydro-2H,5H-furo[2'',3'':4',5']furo[3',4':6,7]naphtho[2,3-e]isoindole-2,6,10,14(5aH)-tetrone
CHEBI:66553
Q27135163

2D Structure

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2D Structure of Lactonamycin

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 99.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.56% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.11% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.84% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.19% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.96% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.97% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.02% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.74% 94.42%
CHEMBL4208 P20618 Proteasome component C5 87.69% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.60% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.28% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.40% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.35% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.10% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.06% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 84.61% 91.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.07% 85.11%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.91% 93.65%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.24% 95.53%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.09% 89.34%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.18% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.59% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.88% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.35% 93.03%
CHEMBL2056 P21728 Dopamine D1 receptor 80.13% 91.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.04% 91.03%

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 10370774
LOTUS LTS0073630
wikiData Q27135163