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Trestatin A

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 4c8a64c2-01b4-4e25-b250-056470569e24
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name (2R,3R,4S,5R,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-5-[(2R,3S,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)31(72)26(16)67)29(70)38(79)50(86-12)94-46-19(8-62)89-52(41(82)34(46)75)93-45-15(6-60)4-17(27(68)33(45)74)58-24-13(2)87-51(39(80)30(24)71)95-47-20(9-63)90-53(42(83)35(47)76)96-48-21(10-64)91-54(43(84)36(48)77)97-49-22(11-65)92-56(44(85)37(49)78)98-55-40(81)32(73)28(69)18(7-61)88-55/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18+,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChI Key PYVAAPGPTLLDGV-FTLKKVDPSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94N2O40
Molecular Weight 1435.30 g/mol
Exact Mass 1434.5382858 g/mol
Topological Polar Surface Area (TPSA) 690.00 Ų
XlogP -18.20
Atomic LogP (AlogP) -18.26
H-Bond Acceptor 42
H-Bond Donor 29
Rotatable Bonds 23

Synonyms

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RefChem:933303
(2R,3R,4S,5S,6R)-2-((2R,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-5-(((1S,4R,5R,6S)-4-((2S,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)oxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)-3,4-dihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
71884-70-3
CHEBI:222944

2D Structure

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2D Structure of Trestatin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9762 97.62%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5746 57.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8398 83.98%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8791 87.91%
P-glycoprotein inhibitior + 0.7327 73.27%
P-glycoprotein substrate - 0.6367 63.67%
CYP3A4 substrate + 0.6215 62.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7907 79.07%
CYP3A4 inhibition - 0.9688 96.88%
CYP2C9 inhibition - 0.8846 88.46%
CYP2C19 inhibition - 0.8520 85.20%
CYP2D6 inhibition - 0.8887 88.87%
CYP1A2 inhibition - 0.8811 88.11%
CYP2C8 inhibition - 0.5811 58.11%
CYP inhibitory promiscuity - 0.7545 75.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6257 62.57%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.8150 81.50%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8335 83.35%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8739 87.39%
Acute Oral Toxicity (c) IV 0.4995 49.95%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.6929 69.29%
Thyroid receptor binding + 0.6188 61.88%
Glucocorticoid receptor binding + 0.6913 69.13%
Aromatase binding + 0.6257 62.57%
PPAR gamma + 0.7852 78.52%
Honey bee toxicity - 0.6512 65.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.7740 77.40%

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 98.37% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.37% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.81% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.02% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.49% 86.92%
CHEMBL4208 P20618 Proteasome component C5 83.44% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.55% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.00% 86.33%

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 139589047
LOTUS LTS0220595
wikiData Q105216807