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Tomophagusin 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 faf13ab8-14c3-44d3-9797-5ec270e7dac7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(2R,4S,10S,14R,15R,17R,18R,20S)-20-hydroxy-9,9,14,18-tetramethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-15-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O8/c1-16-8-10-22(38-28(16)36)17(2)20-14-24(37-18(3)33)31(7)19-9-11-23-29(4,5)39-25(35)12-13-32(23)27(40-32)26(19)21(34)15-30(20,31)6/h8,12-13,17,20-24,27,34H,9-11,14-15H2,1-7H3/t17-,20+,21-,22-,23-,24+,27+,30+,31+,32-/m0/s1
InChI Key KRDFFNXFJUTIID-FEOWPDGMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O8
Molecular Weight 554.70 g/mol
Exact Mass 554.28796829 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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[(2R,4S,10S,14R,15R,17R,18R,20S)-20-hydroxy-9,9,14,18-tetramethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-15-yl] acetate
((2R,4S,10S,14R,15R,17R,18R,20S)-20-hydroxy-9,9,14,18-tetramethyl-17-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxo-3,8-dioxapentacyclo(11.7.0.02,4.04,10.014,18)icosa-1(13),5-dien-15-yl) acetate
(2R,4S,10S,14R,15R,17R,18R,20S)-20-Hydroxy-9,9,14,18-tetramethyl-17-((1S)-1-((2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-7-oxo-3,8-dioxapentacyclo(11.7.0.0,.0,.0,)icosa-1(13),5-dien-15-yl acetic acid
(2R,4S,10S,14R,15R,17R,18R,20S)-20-Hydroxy-9,9,14,18-tetramethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.0,.0,.0,]icosa-1(13),5-dien-15-yl acetic acid
RefChem:190382
CHEBI:223514

2D Structure

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2D Structure of Tomophagusin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9758 97.58%
Caco-2 - 0.7511 75.11%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7721 77.21%
OATP2B1 inhibitior - 0.7246 72.46%
OATP1B1 inhibitior + 0.8049 80.49%
OATP1B3 inhibitior + 0.9150 91.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9625 96.25%
P-glycoprotein inhibitior + 0.8282 82.82%
P-glycoprotein substrate + 0.6326 63.26%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8969 89.69%
CYP3A4 inhibition - 0.7040 70.40%
CYP2C9 inhibition - 0.7915 79.15%
CYP2C19 inhibition - 0.9054 90.54%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.6988 69.88%
CYP2C8 inhibition + 0.6874 68.74%
CYP inhibitory promiscuity - 0.9447 94.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5962 59.62%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9269 92.69%
Skin irritation + 0.5142 51.42%
Skin corrosion - 0.9095 90.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4078 40.78%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5801 58.01%
skin sensitisation - 0.7755 77.55%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.7235 72.35%
Acute Oral Toxicity (c) I 0.3750 37.50%
Estrogen receptor binding + 0.8225 82.25%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding + 0.5228 52.28%
Glucocorticoid receptor binding + 0.8354 83.54%
Aromatase binding + 0.8181 81.81%
PPAR gamma + 0.7074 70.74%
Honey bee toxicity - 0.7554 75.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9885 98.85%

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 98.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.78% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.75% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.64% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.03% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.55% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.92% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.29% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.70% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.43% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.24% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.11% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.04% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.91% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.63% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.22% 94.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.01% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.83% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 145720868
LOTUS LTS0272220
wikiData Q105144935