PlantaeDB Logo
Login Sign-up

Floribundal

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 a8125d07-a0a8-4855-9725-e57d451e0b9e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3S,4S)-3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILES (Canonical) CC1C(CC2C1C(OC=C2C(=O)OC)O)OC(=O)C3=COC(C(C3CC(=O)OC)C=O)C
SMILES (Isomeric) C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@H]([C@@H]3CC(=O)OC)C=O)C
InChI InChI=1S/C22H28O10/c1-10-17(5-13-16(20(25)29-4)9-31-22(27)19(10)13)32-21(26)15-8-30-11(2)14(7-23)12(15)6-18(24)28-3/h7-14,17,19,22,27H,5-6H2,1-4H3/t10-,11-,12-,13+,14+,17-,19+,22+/m0/s1
InChI Key OGVKQJQFXCWBTO-ZNIMCIPQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C22H28O10
Molecular Weight 452.50 g/mol
Exact Mass 452.16824709 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.60

Synonyms

Top
CHEMBL463607

2D Structure

Top
2D Structure of Floribundal

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 97.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.44% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.14% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.65% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.60% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.31% 99.17%
CHEMBL5028 O14672 ADAM10 83.08% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.46% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.91% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.48% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.12% 94.33%

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.
Scaevola floribunda

Cross-Links

Top
PubChem 10575614
LOTUS LTS0053458
wikiData Q105191891