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5-[[6-[6-[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

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 2af6bb05-6524-4806-9e3f-8598a1e046d4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H63NO30/c39-1-7-12(38-13-15(46)20(51)30(57)37(6-44)31(13)68-37)14(45)22(53)33(60-7)65-27-9(3-41)62-35(24(55)17(27)48)67-29-11(5-43)63-36(25(56)19(29)50)66-28-10(4-42)61-34(23(54)18(28)49)64-26-8(2-40)59-32(58)21(52)16(26)47/h7-36,38-58H,1-6H2
InChI Key JGIZCJAHDIYHDR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H63NO30
Molecular Weight 1001.90 g/mol
Exact Mass 1001.34348959 g/mol
Topological Polar Surface Area (TPSA) 512.00 Ų
XlogP -13.50
Atomic LogP (AlogP) -14.73
H-Bond Acceptor 31
H-Bond Donor 21
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[[6-[6-[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9707 97.07%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Lysosomes 0.5178 51.78%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8962 89.62%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7178 71.78%
P-glycoprotein inhibitior + 0.6995 69.95%
P-glycoprotein substrate - 0.8382 83.82%
CYP3A4 substrate + 0.5738 57.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7954 79.54%
CYP3A4 inhibition - 0.9765 97.65%
CYP2C9 inhibition - 0.8739 87.39%
CYP2C19 inhibition - 0.8082 80.82%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.8719 87.19%
CYP2C8 inhibition - 0.7470 74.70%
CYP inhibitory promiscuity - 0.8818 88.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.7986 79.86%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8372 83.72%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.6282 62.82%
skin sensitisation - 0.8420 84.20%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5954 59.54%
Acute Oral Toxicity (c) III 0.4265 42.65%
Estrogen receptor binding + 0.7620 76.20%
Androgen receptor binding + 0.6466 64.66%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4884 48.84%
Aromatase binding + 0.6142 61.42%
PPAR gamma + 0.7120 71.20%
Honey bee toxicity - 0.6719 67.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.9234 92.34%

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 97.72% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.43% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.65% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 88.37% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.01% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.64% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.48% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.81% 83.57%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.31% 89.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.72% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.68% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.62% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.09% 85.14%

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 9941323
LOTUS LTS0228687
wikiData Q104169498