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Tajixanthone ethanoate

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 2f9030e7-a264-4a36-b1dd-434193c19b57
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
IUPAC Name (1R,2S)-8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILES (Canonical) CCOC(C)(C)C(CC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C4=C3C(C(CO4)C(=C)C)O)C)O
SMILES (Isomeric) CCOC(C)(C)[C@H](CC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C4=C3[C@@H]([C@H](CO4)C(=C)C)O)C)O
InChI InChI=1S/C27H32O7/c1-7-33-27(5,6)19(29)11-15-8-9-17(28)20-24(31)21-18(34-26(15)20)10-14(4)25-22(21)23(30)16(12-32-25)13(2)3/h8-10,16,19,23,28-30H,2,7,11-12H2,1,3-6H3/t16-,19+,23-/m1/s1
InChI Key OHGILYFGAZVMFG-BVZALQNUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H32O7
Molecular Weight 468.50 g/mol
Exact Mass 468.21480336 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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tajixanthone ethanoate
CHEMBL1080415
CHEBI:202670
(1R,2S)-8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

2D Structure

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2D Structure of Tajixanthone ethanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9829 98.29%
Caco-2 - 0.6842 68.42%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7346 73.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9063 90.63%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7679 76.79%
P-glycoprotein inhibitior + 0.7113 71.13%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6499 64.99%
CYP2C9 substrate - 0.5802 58.02%
CYP2D6 substrate - 0.8044 80.44%
CYP3A4 inhibition - 0.8783 87.83%
CYP2C9 inhibition - 0.5591 55.91%
CYP2C19 inhibition + 0.6030 60.30%
CYP2D6 inhibition - 0.8504 85.04%
CYP1A2 inhibition + 0.5795 57.95%
CYP2C8 inhibition + 0.6410 64.10%
CYP inhibitory promiscuity - 0.6724 67.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7031 70.31%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5630 56.30%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5570 55.70%
skin sensitisation - 0.7214 72.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6329 63.29%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.7841 78.41%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding + 0.5481 54.81%
Glucocorticoid receptor binding + 0.8564 85.64%
Aromatase binding + 0.8233 82.33%
PPAR gamma + 0.7713 77.13%
Honey bee toxicity - 0.6031 60.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9930 99.30%

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 99.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.37% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.30% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.47% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.33% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.48% 94.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.73% 90.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.13% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.73% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.48% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 88.36% 91.49%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.47% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.95% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 84.90% 83.82%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.62% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.31% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.43% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.15% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.10% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.95% 97.09%
CHEMBL2535 P11166 Glucose transporter 81.93% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.66% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.24% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44255067
LOTUS LTS0199544
wikiData Q77372790