PlantaeDB Logo
Login Sign-up

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

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 92c18d34-0ac6-4259-b34d-c4a6a5034d7b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate
SMILES (Canonical) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(43)45-33-31(42)30(41)29(40)26(19-38)44-33)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-42H,3,9-19H2,1-2,4-8H3
InChI Key PUTIRHSSEJKJRE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H60O8
Molecular Weight 632.90 g/mol
Exact Mass 632.42881887 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 6.20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

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 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.60% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.05% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.31% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.20% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.40% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.32% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.98% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.75% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.51% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.19% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 85.10% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.97% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.81% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.55% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.60% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.10% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.88% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.83% 86.33%

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 85430521
LOTUS LTS0071788
wikiData Q105215270