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Cyclothiocurvularin B

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 a0d3cffb-eeaf-4ba0-af2f-fd91848d9442
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3S,4R,7S,11S)-4,17,19-trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylic acid
SMILES (Canonical) CC1CCCC2C(C(=O)C3=C(CC(=O)O1)C=C(C=C3O)O)C(CS2)(C(=O)O)O
SMILES (Isomeric) C[C@H]1CCC[C@H]2[C@H](C(=O)C3=C(CC(=O)O1)C=C(C=C3O)O)[C@](CS2)(C(=O)O)O
InChI InChI=1S/C19H22O8S/c1-9-3-2-4-13-16(19(26,8-28-13)18(24)25)17(23)15-10(6-14(22)27-9)5-11(20)7-12(15)21/h5,7,9,13,16,20-21,26H,2-4,6,8H2,1H3,(H,24,25)/t9-,13-,16+,19+/m0/s1
InChI Key CATXBXDAUWOWMZ-JDWDLIMNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H22O8S
Molecular Weight 410.40 g/mol
Exact Mass 410.10353883 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 1.80

Synonyms

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(3S,4R,7S,11S)-4,17,19-trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylic acid
(3S,4R,7S,11S)-4,17,19-Trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo(13.4.0.0,)nonadeca-1(19),15,17-triene-4-carboxylate
(3S,4R,7S,11S)-4,17,19-trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo(13.4.0.03,7)nonadeca-1(15),16,18-triene-4-carboxylic acid
(3S,4R,7S,11S)-4,17,19-Trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo[13.4.0.0,]nonadeca-1(19),15,17-triene-4-carboxylate
RefChem:130017
CHEMBL3951023
CHEBI:227758

2D Structure

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2D Structure of Cyclothiocurvularin B

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 98.43% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.36% 96.38%
CHEMBL2581 P07339 Cathepsin D 91.23% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.13% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.88% 91.19%
CHEMBL217 P14416 Dopamine D2 receptor 90.77% 95.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.35% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.84% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.60% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.75% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.63% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.51% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.55% 89.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.41% 80.00%
CHEMBL4208 P20618 Proteasome component C5 82.77% 90.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.42% 85.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.90% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.68% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.25% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.47% 97.09%

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 134148196
LOTUS LTS0084995
wikiData Q105102079