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Cyclaminorin

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 768e3289-77da-464f-92cb-d7c9d6cc5e0c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CCC78C3(CC(C9(C7CC(CC9)(C)C=O)CO8)O)C)C)C
SMILES (Isomeric) C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C=O
InChI InChI=1S/C47H76O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h20,22-40,48-49,51-58H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1
InChI Key COSOLZZFQIVEIH-CDLHYRBUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 0.50

Synonyms

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CHEMBL507039

2D Structure

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2D Structure of Cyclaminorin

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 94.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.53% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.64% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.30% 91.24%
CHEMBL2581 P07339 Cathepsin D 88.88% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.91% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.50% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.45% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.27% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.18% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.03% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.76% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.73% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.02% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.87% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.69% 91.03%
CHEMBL5028 O14672 ADAM10 82.14% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.82% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.49% 92.50%

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.
Ardisia mamillata
Cyclamen coum
Cyclamen mirabile

Cross-Links

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PubChem 44566606
LOTUS LTS0076723
wikiData Q104967267