PlantaeDB Logo
Login Sign-up

2-[4,4-Bis(hydroxymethyl)-5'-(1-hydroxypropyl)-3',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl]oxy-6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-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 a96e08f2-ecfa-4c88-bd40-bb7886cf2e57
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[4,4-bis(hydroxymethyl)-5'-(1-hydroxypropyl)-3',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl]oxy-6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) CCC(C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C)O
SMILES (Isomeric) CCC(C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C)O
InChI InChI=1S/C56H92O27/c1-6-27(61)30-15-24(2)56(83-30)14-13-52(4)26-7-8-33-51(3,25(26)9-12-53(52,56)5)11-10-34(54(33,20-58)21-59)79-47-41(70)39(68)37(66)32(78-47)19-75-48-43(36(65)29(63)18-74-48)81-49-44(82-50-45(71)55(72,22-60)23-76-50)42(38(67)31(16-57)77-49)80-46-40(69)35(64)28(62)17-73-46/h24,27-50,57-72H,6-23H2,1-5H3
InChI Key OQUMSYKSMZODIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C56H92O27
Molecular Weight 1197.30 g/mol
Exact Mass 1196.58259765 g/mol
Topological Polar Surface Area (TPSA) 425.00 Ų
XlogP -4.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[4,4-Bis(hydroxymethyl)-5'-(1-hydroxypropyl)-3',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl]oxy-6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-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
CHEMBL226 P30542 Adenosine A1 receptor 98.79% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.84% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.35% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.02% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.68% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.59% 95.50%
CHEMBL2581 P07339 Cathepsin D 92.48% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.33% 98.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.15% 86.92%
CHEMBL233 P35372 Mu opioid receptor 90.46% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.96% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.70% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.18% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.18% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 87.14% 95.38%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.41% 97.36%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.27% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.47% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.30% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.74% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.43% 89.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.65% 80.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.47% 95.83%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.00% 92.32%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.89% 95.56%
CHEMBL1871 P10275 Androgen Receptor 82.72% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.72% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.44% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.85% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.77% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.67% 91.03%
CHEMBL5747 Q92793 CREB-binding protein 81.64% 95.12%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.42% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.71% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.68% 92.94%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.13% 97.47%

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.
Leopoldia comosa

Cross-Links

Top
PubChem 13917726
LOTUS LTS0147321
wikiData Q105197234