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Neoagarotetraose

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 3c9945f4-cfd8-4d41-a29e-c31a4c25c426
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3R,4S,5S,6R)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES (Canonical) C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)OC4C5COC4C(C(O5)OC6C(C(OC(C6O)O)CO)O)O)CO)O)O)O
SMILES (Isomeric) C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@@H]5CO[C@H]4[C@@H]([C@@H](O5)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)O)CO)O)O)O
InChI InChI=1S/C24H38O19/c25-1-5-9(27)18(12(30)21(34)37-5)42-24-15(33)20-16(8(40-24)4-36-20)41-23-14(32)19(10(28)6(2-26)38-23)43-22-13(31)17-11(29)7(39-22)3-35-17/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1
InChI Key XASQSRDYYCWSME-YGYOOBKXSA-N
Popularity 37 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38O19
Molecular Weight 630.50 g/mol
Exact Mass 630.20072898 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP -6.50
Atomic LogP (AlogP) -7.66
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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RefChem:927582
GlyTouCan:G46404PO
G46404PO
(2R,3R,4S,5S,6R)-4-(((1S,3S,4S,5S,8R)-8-((2S,3R,4S,5S,6R)-4-(((1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo(3.2.1)octan-3-yl)oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-hydroxy-2,6-dioxabicyclo(3.2.1)octan-3-yl)oxy)-6-(hydroxymethyl)oxane-2,3,5-triol
16033-31-1
O-3,6-Anhydro-alpha-L-galactopyranosyl(1-3)-O-beta-D-galactopyranosyl(1-4)-O-3,6-anhydro-alpha-L-galactopyranosyl(1-3)-D-galactose
XASQSRDYYCWSME-YGYOOBKXSA-N

2D Structure

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2D Structure of Neoagarotetraose

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9034 90.34%
Caco-2 - 0.9078 90.78%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5758 57.58%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.9116 91.16%
OATP1B3 inhibitior + 0.9604 96.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8423 84.23%
P-glycoprotein inhibitior - 0.6462 64.62%
P-glycoprotein substrate - 0.8813 88.13%
CYP3A4 substrate + 0.5685 56.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.9288 92.88%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.8209 82.09%
CYP2D6 inhibition - 0.9058 90.58%
CYP1A2 inhibition - 0.9276 92.76%
CYP2C8 inhibition - 0.7806 78.06%
CYP inhibitory promiscuity - 0.8437 84.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6174 61.74%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.8700 87.00%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7800 78.00%
Micronuclear - 0.7841 78.41%
Hepatotoxicity - 0.7050 70.50%
skin sensitisation - 0.9355 93.55%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7228 72.28%
Acute Oral Toxicity (c) IV 0.5102 51.02%
Estrogen receptor binding + 0.6154 61.54%
Androgen receptor binding + 0.5301 53.01%
Thyroid receptor binding + 0.5235 52.35%
Glucocorticoid receptor binding - 0.6143 61.43%
Aromatase binding + 0.7682 76.82%
PPAR gamma + 0.5620 56.20%
Honey bee toxicity - 0.6215 62.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.8039 80.39%

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 92.47% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.21% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.21% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.18% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.89% 96.61%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.87% 86.92%

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 54758609
LOTUS LTS0228294
wikiData Q105324107