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Oligostatin 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 cb3d9542-679e-49ad-9730-13da0f72f550
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name (2R,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-5-[(2R,3S,4R,5S,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,2S,3R,4R,5R,6R)-2,3,6-trihydroxy-5-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]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-2,3,5,6-tetrahydroxyhexanal
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)CO)O)O)NC5C(C(C(C(C5O)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H](O[C@@H]([C@H]([C@H]3O)O)O[C@@H]4[C@@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)O)O)N[C@@H]5[C@@H]([C@H]([C@H]([C@@H]([C@H]5O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O
InChI InChI=1S/C43H75NO34/c1-9-17(44-18-19(54)10(2-45)34(25(60)23(18)58)74-40-30(65)24(59)21(56)13(5-48)70-40)22(57)29(64)39(69-9)76-36-14(6-49)72-42(32(67)27(36)62)78-38-16(8-51)73-43(33(68)28(38)63)77-37-15(7-50)71-41(31(66)26(37)61)75-35(12(53)4-47)20(55)11(52)3-46/h3,9-45,47-68H,2,4-8H2,1H3/t9-,10+,11-,12+,13+,14-,15-,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+/m0/s1
InChI Key OZSZRVSEBYWMLY-BQGBALGUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H75NO34
Molecular Weight 1150.00 g/mol
Exact Mass 1149.4170485 g/mol
Topological Polar Surface Area (TPSA) 587.00 Ų
XlogP -14.80
Atomic LogP (AlogP) -16.20
H-Bond Acceptor 35
H-Bond Donor 24
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Oligostatin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9783 97.83%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.4277 42.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8357 83.57%
P-glycoprotein inhibitior + 0.7220 72.20%
P-glycoprotein substrate - 0.6064 60.64%
CYP3A4 substrate + 0.6395 63.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8189 81.89%
CYP3A4 inhibition - 0.9704 97.04%
CYP2C9 inhibition - 0.9362 93.62%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.9414 94.14%
CYP2C8 inhibition - 0.6710 67.10%
CYP inhibitory promiscuity - 0.9097 90.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.8471 84.71%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8315 83.15%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9189 91.89%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7615 76.15%
Acute Oral Toxicity (c) IV 0.5904 59.04%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.5948 59.48%
Thyroid receptor binding + 0.5383 53.83%
Glucocorticoid receptor binding + 0.6746 67.46%
Aromatase binding + 0.6292 62.92%
PPAR gamma + 0.7474 74.74%
Honey bee toxicity - 0.7152 71.52%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.8500 85.00%
Fish aquatic toxicity - 0.9416 94.16%

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 95.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.64% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.11% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 92.00% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.30% 85.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.51% 95.58%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.07% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.48% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.67% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.99% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.48% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.30% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.70% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.41% 86.92%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.25% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.03% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.73% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.34% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.13% 97.29%

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 139589325
LOTUS LTS0232451
wikiData Q105204087