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Peloruside A

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 c89f32a7-e4b8-4fdc-9f6c-0c2be6caac9e
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILES (Canonical) CCC(CO)C=C(C)C1CC(CC(C(C2(C(C(CC(O2)CC(C(C(=O)O1)O)OC)OC)O)O)(C)C)O)OC
SMILES (Isomeric) CC[C@H](CO)/C=C(/C)\[C@H]1C[C@@H](C[C@H](C([C@]2([C@H]([C@H](C[C@H](O2)C[C@@H]([C@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC
InChI InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m0/s1
InChI Key NETARJWZTMGMRM-JRTPPQMASA-N
Popularity 78 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48O11
Molecular Weight 548.70 g/mol
Exact Mass 548.31966234 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 0.80

Synonyms

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(-)-peloruside A
RTA-301
Peluroside A
CHEBI:77692
DTXSID301037336
(1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
257939-61-0
Q27147280
(1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(2Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

2D Structure

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2D Structure of Peloruside A

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.41% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.42% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.63% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL204 P00734 Thrombin 89.09% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 87.67% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.16% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.04% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.17% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.64% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.95% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.93% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.77% 95.71%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.50% 94.97%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.71% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.20% 95.89%

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 6918506
LOTUS LTS0048700
wikiData Q27147280