PlantaeDB Logo
Login Sign-up

[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium

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

Top
Internal ID ca8be5eb-4fac-4559-8515-57f1bda528d7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium
SMILES (Canonical) C[N+](=NCOC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)[O-]
SMILES (Isomeric) C[N+](=NCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)[O-]
InChI InChI=1S/C26H46N2O22/c1-28(42)27-6-43-23-17(39)20(12(34)8(3-30)44-23)49-25-19(41)22(14(36)10(5-32)46-25)50-26-18(40)21(13(35)9(4-31)47-26)48-24-16(38)15(37)11(33)7(2-29)45-24/h7-26,29-41H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+/m1/s1
InChI Key DJXXJSHMPIGZTI-MWFWGHAWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H46N2O22
Molecular Weight 738.60 g/mol
Exact Mass 738.25422110 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP -7.20
Atomic LogP (AlogP) -9.17
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9544 95.44%
Caco-2 - 0.8777 87.77%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5076 50.76%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8982 89.82%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8671 86.71%
P-glycoprotein inhibitior - 0.4604 46.04%
P-glycoprotein substrate - 0.9379 93.79%
CYP3A4 substrate + 0.5507 55.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.9531 95.31%
CYP2C9 inhibition - 0.7942 79.42%
CYP2C19 inhibition - 0.7707 77.07%
CYP2D6 inhibition - 0.8430 84.30%
CYP1A2 inhibition - 0.8144 81.44%
CYP2C8 inhibition - 0.8561 85.61%
CYP inhibitory promiscuity - 0.9229 92.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4389 43.89%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.7712 77.12%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4725 47.25%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.8822 88.22%
skin sensitisation - 0.8415 84.15%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4520 45.20%
Acute Oral Toxicity (c) II 0.4572 45.72%
Estrogen receptor binding + 0.6335 63.35%
Androgen receptor binding + 0.5304 53.04%
Thyroid receptor binding - 0.5276 52.76%
Glucocorticoid receptor binding - 0.5089 50.89%
Aromatase binding + 0.6258 62.58%
PPAR gamma + 0.5646 56.46%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8200 82.00%
Fish aquatic toxicity - 0.8979 89.79%

Targets

Top

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 93.27% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.98% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.93% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.62% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.50% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.02% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.07% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 82.95% 94.73%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.36% 83.57%
CHEMBL2581 P07339 Cathepsin D 80.94% 98.95%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.62% 97.47%

Plants that contains it

Top
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.
Cycas revoluta

Cross-Links

Top
PubChem 6325730
NPASS NPC19098