PlantaeDB Logo
Login Sign-up

Swinholide E

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

Top
Internal ID c09427f9-0312-403c-ab66-62b13a01be13
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,3S,4S,5E,7Z,11S,12S,13R,15R,16R,17R,19R,23R,25R,27E,29Z,33R,34S,35S,37R,38R,39R,41R)-3,4,13,15,25,35,37-heptahydroxy-33-[(2S,3R,4R)-3-hydroxy-6-[(2S,4S,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-11-[(2S,3S,4R)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
SMILES (Canonical) CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(C(C=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)O)OC)C)O)O)C)O)OC
SMILES (Isomeric) C[C@@H]1C[C@@H](C[C@@H](O1)CC[C@@H](C)[C@H]([C@H](C)[C@H]2[C@H]([C@H](C[C@H]([C@H]([C@@H](C[C@H]3CC=C[C@H](O3)C[C@@H]([C@H](/C=C(/C=C\C(=O)O[C@@H]([C@H]([C@@H](C[C@H]([C@H]([C@@H](C[C@H]4CC=C[C@H](O4)C[C@@H](C/C=C(/C=C\C(=O)O2)\C)O)OC)C)O)O)C)[C@@H](C)[C@H]([C@H](C)CC[C@H]5C[C@@H](C[C@H](O5)C)OC)O)\C)O)O)OC)C)O)O)C)O)OC
InChI InChI=1S/C78H132O21/c1-44-23-28-56(79)36-57-19-17-21-59(96-57)40-71(92-15)50(7)65(80)42-68(83)53(10)78(55(12)76(89)47(4)27-30-62-38-64(91-14)35-49(6)95-62)99-74(87)32-25-45(2)33-69(84)70(85)39-58-20-18-22-60(97-58)41-72(93-16)51(8)66(81)43-67(82)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)26-29-61-37-63(90-13)34-48(5)94-61/h17-20,23-25,31-33,46-72,75-85,88-89H,21-22,26-30,34-43H2,1-16H3/b31-24-,32-25-,44-23+,45-33+/t46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59-,60-,61+,62+,63+,64-,65-,66-,67+,68-,69+,70+,71-,72-,75-,76+,77-,78+/m1/s1
InChI Key OUHHMOKGNAPPAY-ACQPRNRFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C78H132O21
Molecular Weight 1405.90 g/mol
Exact Mass 1404.92611121 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 9.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Swinholide E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL3401 O75469 Pregnane X receptor 94.78% 94.73%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.93% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.45% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.94% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.49% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.15% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.83% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.17% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.00% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.72% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.60% 94.80%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.40% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.96% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.27% 89.00%

Plants that contains it

Top
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

Top
PubChem 162804872
LOTUS LTS0094864
wikiData Q105200135