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Spongidepsin

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 9c60811c-5e96-497e-96a5-794d66f09e1d
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (3S,6S,8S)-3-benzyl-4,6,8,11-tetramethyl-13-pent-4-ynyl-1-oxa-4-azacyclotridecane-2,5-dione
SMILES (Canonical) CC1CCC(CC(OC(=O)C(N(C(=O)C(C1)C)C)CC2=CC=CC=C2)CCCC#C)C
SMILES (Isomeric) C[C@H]1CCC(CC(OC(=O)[C@@H](N(C(=O)[C@H](C1)C)C)CC2=CC=CC=C2)CCCC#C)C
InChI InChI=1S/C27H39NO3/c1-6-7-9-14-24-18-21(3)16-15-20(2)17-22(4)26(29)28(5)25(27(30)31-24)19-23-12-10-8-11-13-23/h1,8,10-13,20-22,24-25H,7,9,14-19H2,2-5H3/t20-,21?,22-,24?,25-/m0/s1
InChI Key POCWPUILAAGBLK-AZQWGEHQSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H39NO3
Molecular Weight 425.60 g/mol
Exact Mass 425.29299411 g/mol
Topological Polar Surface Area (TPSA) 46.60 Ų
XlogP 6.70

Synonyms

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(3S,6S,8S)-3-benzyl-4,6,8,11-tetramethyl-13-pent-4-ynyl-1-oxa-4-azacyclotridecane-2,5-dione
RefChem:185004
(3S,6R,8R,11R,13R)-3-benzyl-4,6,8,11-tetramethyl-13-pent-4-ynyl-1-oxa-4-azacyclotridecane-2,5-dione

2D Structure

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2D Structure of Spongidepsin

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 98.64% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.76% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.66% 91.49%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.26% 91.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.77% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.28% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.17% 85.14%
CHEMBL5805 Q9NR97 Toll-like receptor 8 89.02% 96.25%
CHEMBL221 P23219 Cyclooxygenase-1 86.86% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.44% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.11% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 81.73% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.49% 82.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.14% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.12% 98.33%
CHEMBL4072 P07858 Cathepsin B 81.09% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.06% 97.64%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.63% 92.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11058999
LOTUS LTS0160516
wikiData Q105212347