PlantaeDB Logo
Login Sign-up

(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,22,23-triol

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 05aab58f-0a3c-46e5-b30b-8d7830282558
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,22,23-triol
SMILES (Canonical) CC1(CC2C34CCC5(C6CCC(C(C6CCC5(C3(CC(C2(C(C1)O)C(O4)O)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@]34[C@@H]5CC(C[C@@H]([C@@]5([C@@H](C[C@]3([C@@]1(CC[C@@H]6[C@@H]2CC[C@@H](C6(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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)O)[C@H](O4)O)O)(C)C
InChI InChI=1S/C52H86O23/c1-46(2)14-27-51-13-12-48(5)22-8-9-30(47(3,4)21(22)10-11-49(48,6)50(51,7)16-29(57)52(27,28(56)15-46)45(66)75-51)72-43-39(74-42-38(65)35(62)32(59)24(17-53)69-42)34(61)26(20-68-43)71-44-40(36(63)33(60)25(18-54)70-44)73-41-37(64)31(58)23(55)19-67-41/h21-45,53-66H,8-20H2,1-7H3/t21-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,48-,49-,50+,51+,52+/m1/s1
InChI Key IFQXAVBYISKPEF-OVZMVBCUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H86O23
Molecular Weight 1079.20 g/mol
Exact Mass 1078.55598899 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -1.20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,22,23-triol

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.30% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.06% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.75% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.56% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.40% 97.36%
CHEMBL259 P32245 Melanocortin receptor 4 90.69% 95.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.48% 91.03%
CHEMBL1871 P10275 Androgen Receptor 90.31% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.23% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.18% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.04% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.74% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.58% 97.33%
CHEMBL4302 P08183 P-glycoprotein 1 87.38% 92.98%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.16% 97.53%
CHEMBL3474 P14555 Phospholipase A2 group IIA 86.41% 94.05%
CHEMBL2996 Q05655 Protein kinase C delta 86.18% 97.79%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 86.05% 95.52%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.94% 92.86%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.90% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.84% 95.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.82% 97.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.56% 92.78%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.41% 95.83%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.35% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.93% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.45% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.38% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.13% 92.94%
CHEMBL233 P35372 Mu opioid receptor 82.76% 97.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.66% 94.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.52% 95.36%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.84% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.40% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.25% 97.14%
CHEMBL3589 P55263 Adenosine kinase 80.66% 98.05%

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.
Lysimachia capillipes

Cross-Links

Top
PubChem 162821246
LOTUS LTS0191245
wikiData Q105112318