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Oligostatin D

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 1821d020-f057-486f-8b28-c0db69458e25
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name (2R,3S,4R,5R)-4-[(2R,3R,4R,5S,6S)-5-[(2R,3S,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]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)
SMILES (Isomeric)
InChI InChI=1S/C37H65NO29/c1-8-15(38-16-17(47)9(2-39)18(48)22(52)21(16)51)20(50)26(56)34(60-8)65-31-12(5-42)62-36(28(58)24(31)54)67-33-14(7-44)63-37(29(59)25(33)55)66-32-13(6-43)61-35(27(57)23(32)53)64-30(11(46)4-41)19(49)10(45)3-40/h3,8-39,41-59H,2,4-7H2,1H3/t8-,9+,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-/m1/s1
InChI Key RGAFWPFVZNHAQS-BGSDLAOSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H65NO29
Molecular Weight 987.90 g/mol
Exact Mass 987.36422504 g/mol
Topological Polar Surface Area (TPSA) 508.00 Ų
XlogP -13.20
Atomic LogP (AlogP) -14.02
H-Bond Acceptor 30
H-Bond Donor 21
Rotatable Bonds 19

Synonyms

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RefChem:928172
D-Glucose,O-4,6-dideoxy-4-((2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-,(1S-(1alpha,2alpha,3beta,4alpha,5beta,6beta))-
(2R,3R,4R,5R)-4-((2R,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl)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
80955-61-9
CHEBI:225105

2D Structure

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2D Structure of Oligostatin D

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 - 0.8715 87.15%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4277 42.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7348 73.48%
P-glycoprotein inhibitior + 0.6989 69.89%
P-glycoprotein substrate - 0.6082 60.82%
CYP3A4 substrate + 0.6422 64.22%
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 - 0.6838 68.38%
CYP inhibitory promiscuity - 0.9097 90.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.8471 84.71%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8361 83.61%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5466 54.66%
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 - 0.6787 67.87%
Acute Oral Toxicity (c) IV 0.5904 59.04%
Estrogen receptor binding + 0.7905 79.05%
Androgen receptor binding + 0.5695 56.95%
Thyroid receptor binding + 0.5153 51.53%
Glucocorticoid receptor binding + 0.6160 61.60%
Aromatase binding + 0.5945 59.45%
PPAR gamma + 0.7217 72.17%
Honey bee toxicity - 0.7133 71.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.8400 84.00%
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 96.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.77% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.37% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 92.67% 95.93%
CHEMBL2581 P07339 Cathepsin D 87.68% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.96% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.74% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.66% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.19% 86.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.80% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.96% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.94% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.67% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.49% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.08% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.50% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.08% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.62% 96.00%

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 139589326
LOTUS LTS0109493
wikiData Q105235728