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[(3R,6S)-6-[(3R)-6-[(3R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(5R)-3,4-dihydroxy-6-methyl-5-[[(4R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-methylbutanoate

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 6c7ca360-9ddf-451b-9bdf-6b4f133d08e8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name [(3R,6S)-6-[(3R)-6-[(3R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(5R)-3,4-dihydroxy-6-methyl-5-[[(4R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H71NO29/c1-11(2)4-19(48)63-10-18-37(72-39-30(58)23(51)20(12(3)64-39)43-14-5-13(6-44)21(49)24(52)22(14)50)28(56)33(61)42(68-18)71-36-17(9-47)67-41(32(60)27(36)55)70-35-16(8-46)66-40(31(59)26(35)54)69-34-15(7-45)65-38(62)29(57)25(34)53/h5,11-12,14-18,20-47,49-62H,4,6-10H2,1-3H3/t12?,14?,15?,16?,17?,18?,20-,21+,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38?,39?,40?,41?,42-/m0/s1
InChI Key SQDJOOPIUCXWIK-VBCDIHOISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H71NO29
Molecular Weight 1054.00 g/mol
Exact Mass 1053.41117523 g/mol
Topological Polar Surface Area (TPSA) 486.00 Ų
XlogP -11.00
Atomic LogP (AlogP) -11.32
H-Bond Acceptor 30
H-Bond Donor 19
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,6S)-6-[(3R)-6-[(3R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(5R)-3,4-dihydroxy-6-methyl-5-[[(4R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8917 89.17%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.6727 67.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8511 85.11%
P-glycoprotein inhibitior + 0.7155 71.55%
P-glycoprotein substrate - 0.5387 53.87%
CYP3A4 substrate + 0.6537 65.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8552 85.52%
CYP3A4 inhibition - 0.9595 95.95%
CYP2C9 inhibition - 0.8789 87.89%
CYP2C19 inhibition - 0.8556 85.56%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.9016 90.16%
CYP2C8 inhibition - 0.5836 58.36%
CYP inhibitory promiscuity - 0.8249 82.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.8027 80.27%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7782 77.82%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.8181 81.81%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8611 86.11%
Acute Oral Toxicity (c) III 0.6131 61.31%
Estrogen receptor binding + 0.8484 84.84%
Androgen receptor binding + 0.6592 65.92%
Thyroid receptor binding + 0.5336 53.36%
Glucocorticoid receptor binding + 0.6961 69.61%
Aromatase binding + 0.6327 63.27%
PPAR gamma + 0.7768 77.68%
Honey bee toxicity - 0.7253 72.53%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7458 74.58%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.77% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.63% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 94.52% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.10% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.26% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.98% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.94% 95.83%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.29% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.24% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.01% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.61% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.55% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.39% 97.36%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.75% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.25% 95.56%

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 163026777
LOTUS LTS0261715
wikiData Q105257792