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15-Acetyltrichagmalin E

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

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Internal ID 8e4b1002-764c-4bd2-af59-4eb763a89056
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-9,12,13,17-tetraacetyloxy-6-(furan-3-yl)-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H48O15/c1-11-19(2)33(46)53-35-37(8)18-39(54-22(5)43)38(9,26(37)16-27(45)48-10)25-12-14-36(7)29(28(25)32(51-21(4)42)40(35,39)55-23(6)44)30(50-20(3)41)34(47)52-31(36)24-13-15-49-17-24/h11,13,15,17,25-26,30-32,35H,12,14,16,18H2,1-10H3/b19-11+/t25-,26-,30+,31-,32-,35-,36+,37-,38+,39+,40+/m0/s1
InChI Key JPEOURBMRMLICN-POSMAMQXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48O15
Molecular Weight 768.80 g/mol
Exact Mass 768.29932082 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 15
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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CHEBI:68366
CHEMBL1689290
Q27136863

2D Structure

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2D Structure of 15-Acetyltrichagmalin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 - 0.8164 81.64%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7781 77.81%
OATP2B1 inhibitior + 0.5708 57.08%
OATP1B1 inhibitior - 0.3814 38.14%
OATP1B3 inhibitior + 0.8775 87.75%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9949 99.49%
P-glycoprotein inhibitior + 0.8632 86.32%
P-glycoprotein substrate + 0.7102 71.02%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition + 0.6717 67.17%
CYP2C9 inhibition - 0.8950 89.50%
CYP2C19 inhibition - 0.8855 88.55%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8478 84.78%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity - 0.6437 64.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4731 47.31%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8865 88.65%
Skin irritation - 0.6373 63.73%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7791 77.91%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5774 57.74%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5432 54.32%
Acute Oral Toxicity (c) I 0.6528 65.28%
Estrogen receptor binding + 0.8075 80.75%
Androgen receptor binding + 0.7683 76.83%
Thyroid receptor binding + 0.6451 64.51%
Glucocorticoid receptor binding + 0.8190 81.90%
Aromatase binding + 0.7020 70.20%
PPAR gamma + 0.7814 78.14%
Honey bee toxicity - 0.6540 65.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9943 99.43%

Targets

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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 98.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.02% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.55% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.30% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.40% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.15% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.03% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.40% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL5028 O14672 ADAM10 85.18% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.61% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.39% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.32% 97.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.17% 81.11%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.14% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.94% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.78% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.94% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.16% 92.88%
CHEMBL255 P29275 Adenosine A2b receptor 80.87% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.59% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.52% 93.04%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.05% 91.38%

Plants that contains it

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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.
Heynea trijuga

Cross-Links

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PubChem 51040466
LOTUS LTS0186704
wikiData Q27136863