PlantaeDB Logo
Login Sign-up

[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate

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 91f6ca48-f056-4063-963b-eabbbc321c42
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-26-24(28(8)13-33-28)23-19(12-20(30)22(23)17(6)34-18(7)29)16(5)25(26)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11-/t15-,17+,19-,22-,23-,24-,25-,26+,28-/m1/s1
InChI Key QJQAKDCTAXKOAH-GQGWWOAISA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H40O8
Molecular Weight 504.60 g/mol
Exact Mass 504.27231823 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.96
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.6599 65.99%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5864 58.64%
OATP2B1 inhibitior - 0.7220 72.20%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9052 90.52%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9148 91.48%
P-glycoprotein inhibitior + 0.8584 85.84%
P-glycoprotein substrate + 0.5169 51.69%
CYP3A4 substrate + 0.6824 68.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8961 89.61%
CYP3A4 inhibition - 0.6180 61.80%
CYP2C9 inhibition - 0.7735 77.35%
CYP2C19 inhibition - 0.7191 71.91%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.7069 70.69%
CYP2C8 inhibition + 0.6097 60.97%
CYP inhibitory promiscuity - 0.6279 62.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5818 58.18%
Eye corrosion - 0.9781 97.81%
Eye irritation - 0.8788 87.88%
Skin irritation - 0.6260 62.60%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6318 63.18%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5459 54.59%
skin sensitisation - 0.6522 65.22%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4912 49.12%
Acute Oral Toxicity (c) III 0.5368 53.68%
Estrogen receptor binding + 0.7316 73.16%
Androgen receptor binding + 0.6866 68.66%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.7717 77.17%
Aromatase binding + 0.7056 70.56%
PPAR gamma + 0.6544 65.44%
Honey bee toxicity - 0.6489 64.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9900 99.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.62% 89.34%
CHEMBL2413 P32246 C-C chemokine receptor type 1 92.35% 89.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.28% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.21% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.58% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.22% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 87.07% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.75% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 86.53% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.17% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.06% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.31% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.96% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.78% 82.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.77% 93.56%
CHEMBL236 P41143 Delta opioid receptor 82.66% 99.35%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.52% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 81.51% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.45% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.30% 97.28%

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.
Euphorbia kansui
Senecio abrotanifolius

Cross-Links

Top
PubChem 162989281
LOTUS LTS0225280
wikiData Q105111290