[(1R,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate


Internal ID c51ccbe7-4f47-4770-bd8c-9112d4eed200
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(1R,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical) CC12CCC(C(C1C(=CCC2OC(=O)C(CC3=CC=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)C(=C)C(=O)OC
SMILES (Isomeric) C[C@@]12CC[C@H]([C@@H]([C@H]1C(=CC[C@H]2OC(=O)[C@@H](CC3=CC=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=C)C(=O)OC
InChI InChI=1S/C31H42O13/c1-15(28(39)41-3)19-10-11-31(2)22(44-29(40)20(34)12-16-4-7-18(33)8-5-16)9-6-17(23(31)24(19)35)14-42-30-27(38)26(37)25(36)21(13-32)43-30/h4-8,19-27,30,32-38H,1,9-14H2,2-3H3/t19-,20+,21+,22+,23+,24-,25+,26-,27+,30+,31-/m0/s1
Popularity 0 references in papers

Physical and Chemical Properties

Molecular Formula C31H42O13
Molecular Weight 622.70 g/mol
Exact Mass 622.26254139 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 0.20


There are no found synonyms.

2D Structure

2D Structure of [(1R,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate

3D Structure


ADMET Properties (via admetSAR 2)

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



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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.79% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.26% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.26% 85.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.24% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.10% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.10% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.51% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.08% 92.62%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.42% 91.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.48% 94.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.42% 94.97%
CHEMBL340 P08684 Cytochrome P450 3A4 84.10% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.36% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.30% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.25% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.72% 96.21%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.30% 95.83%
CHEMBL233 P35372 Mu opioid receptor 82.30% 97.93%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.41% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.71% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 80.64% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.27% 100.00%

Plants that contains it

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.
Ixeris repens


PubChem 162923684
LOTUS LTS0114845
wikiData Q105326866