5-[(1S)-1-[(1R,2S)-2-[(1S,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

Details

Top
Internal ID b10f565d-34a1-4f51-b07c-1513356c3d99
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 5-[(1S)-1-[(1R,2S)-2-[(1S,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILES (Canonical) CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC(=O)C2C3C(C3(C)C)CCC(=O)C)C
SMILES (Isomeric) CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CCC(=O)[C@H]2[C@@H]3[C@@H](C3(C)C)CCC(=O)C)C
InChI InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19+,22-,23-,28+/m0/s1
InChI Key KGPNGYABEKLGJP-ROGQOLLJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H38O7
Molecular Weight 486.60 g/mol
Exact Mass 486.26175355 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.80

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[(1S)-1-[(1R,2S)-2-[(1S,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

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
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.51% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.61% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.12% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.48% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.55% 89.00%
CHEMBL268 P43235 Cathepsin K 87.24% 96.85%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.04% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.54% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.47% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.09% 96.90%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.94% 80.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.66% 95.71%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.26% 98.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.71% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.97% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.48% 100.00%

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.
Eucalyptus globulus

Cross-Links

Top
PubChem 162946532
LOTUS LTS0266541
wikiData Q105140908