PlantaeDB Logo
Login Sign-up

1-(5,13,25-Trimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-17-yl)ethyl acetate

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 039d5631-b1d6-4790-a000-106b230ff4c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name 1-(5,13,25-trimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-17-yl)ethyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40O9/c1-19-10-12-30-17-36-28(34)15-20(2)11-13-35-23(21(3)38-22(4)32)8-6-7-9-27(33)40-24-16-26(39-25(30)14-19)31(18-37-31)29(24,30)5/h6-9,14-15,21,23-26H,10-13,16-18H2,1-5H3
InChI Key UMMRHXXIVGSHOW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H40O9
Molecular Weight 556.60 g/mol
Exact Mass 556.26723285 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-(5,13,25-Trimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-17-yl)ethyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9675 96.75%
Caco-2 - 0.6970 69.70%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7267 72.67%
OATP2B1 inhibitior - 0.7222 72.22%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9578 95.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9885 98.85%
P-glycoprotein inhibitior + 0.9124 91.24%
P-glycoprotein substrate + 0.8037 80.37%
CYP3A4 substrate + 0.7055 70.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8937 89.37%
CYP3A4 inhibition - 0.9467 94.67%
CYP2C9 inhibition - 0.8842 88.42%
CYP2C19 inhibition - 0.8960 89.60%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.7883 78.83%
CYP2C8 inhibition + 0.5779 57.79%
CYP inhibitory promiscuity - 0.9183 91.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6158 61.58%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9317 93.17%
Skin irritation - 0.6673 66.73%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8457 84.57%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5816 58.16%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.7083 70.83%
Acute Oral Toxicity (c) IV 0.4798 47.98%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.7349 73.49%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.8455 84.55%
Aromatase binding + 0.7114 71.14%
PPAR gamma + 0.5736 57.36%
Honey bee toxicity - 0.5498 54.98%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9744 97.44%

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 97.46% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.17% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.86% 98.75%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.11% 95.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.45% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.27% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.14% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.05% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.01% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.73% 96.47%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.43% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 84.11% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.87% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.82% 97.21%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.77% 97.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.07% 95.71%
CHEMBL5028 O14672 ADAM10 81.90% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.67% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 81.61% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.43% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.27% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.25% 96.38%

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 73805622
LOTUS LTS0159626
wikiData Q104198378