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Trestatin B

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 496ca08c-653e-43b4-a5b1-b30a759051e1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 2-[5-[5-[5-[3,4-dihydroxy-6-methyl-5-[[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-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) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)CO)CO)O)O)NC6C=C(C(C(C6O)O)O)CO
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)CO)CO)O)O)NC6C=C(C(C(C6O)O)O)CO
InChI InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)16(44)20(48)17(10)45)19(47)25(53)33(58-8)63-30-12(5-41)60-34(27(55)22(30)50)64-31-13(6-42)61-35(28(56)23(31)51)65-32-14(7-43)62-37(29(57)24(32)52)66-36-26(54)21(49)18(46)11(4-40)59-36/h2,8,10-57H,3-7H2,1H3
InChI Key WEDWQCPYKKZMDF-UHFFFAOYSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C37H63NO28
Molecular Weight 969.90 g/mol
Exact Mass 969.35366035 g/mol
Topological Polar Surface Area (TPSA) 480.00 Ų
XlogP -12.30
Atomic LogP (AlogP) -12.92
H-Bond Acceptor 29
H-Bond Donor 20
Rotatable Bonds 15

Synonyms

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4,6-Dideoxy-4-((4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)hexopyranosyl-(1->4)hexopyranosyl-(1->4)hexopyranosyl-(1->4)hexopyranosyl hexopyranoside
4,6-Dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}hexopyranosyl-(1->4)hexopyranosyl-(1->4)hexopyranosyl-(1->4)hexopyranosyl hexopyranoside
RefChem:1069495
DTXCID701419645
2-[5-[5-[5-[3,4-dihydroxy-6-methyl-5-[[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-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
Ro 09-0184
alpha-D-Glucopyranoside, alpha-D-glucopyranosyl O-4,6-dideoxy-4-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-, (1S-(1-alpha,4-alpha,5-beta,6-alpha))-
SCHEMBL5161010

2D Structure

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2D Structure of Trestatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9658 96.58%
Caco-2 - 0.8713 87.13%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.5032 50.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4750 47.50%
P-glycoprotein inhibitior + 0.6886 68.86%
P-glycoprotein substrate - 0.7383 73.83%
CYP3A4 substrate + 0.5921 59.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7907 79.07%
CYP3A4 inhibition - 0.9860 98.60%
CYP2C9 inhibition - 0.8677 86.77%
CYP2C19 inhibition - 0.8392 83.92%
CYP2D6 inhibition - 0.8974 89.74%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition - 0.6704 67.04%
CYP inhibitory promiscuity - 0.7163 71.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.8215 82.15%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8462 84.62%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8721 87.21%
Acute Oral Toxicity (c) IV 0.6165 61.65%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.6406 64.06%
Thyroid receptor binding + 0.5256 52.56%
Glucocorticoid receptor binding + 0.6025 60.25%
Aromatase binding + 0.6378 63.78%
PPAR gamma + 0.7257 72.57%
Honey bee toxicity - 0.7134 71.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.8165 81.65%

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 97.81% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.14% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.44% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.08% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.43% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.55% 95.83%
CHEMBL4208 P20618 Proteasome component C5 81.01% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.57% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.18% 89.00%

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 3054987
LOTUS LTS0174719
wikiData Q82982851