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Galactogen

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 d371f236-f553-4397-aa01-f17e3031ef14
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16-,17-,18+/m1/s1
InChI Key KJZMZIMBDAXZCX-FKZYWASWSA-N
Popularity 40 references in papers

Physical and Chemical Properties

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Molecular Formula C18H32O16
Molecular Weight 504.40 g/mol
Exact Mass 504.16903493 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP -6.30
Atomic LogP (AlogP) -7.57
H-Bond Acceptor 16
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

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37208-43-8
CHEBI:16883
CHEBI:166877
Gal(b1-3)[Gal(b1-6)]b-Gal
C01698
beta-D-Galp-(1->3)-[beta-D-Galp-(1->6)]-beta-D-Galp
WURCS=2.0/1,3,2/[a2112h-1b_1-5]/1-1-1/a3-b1_a6-c1
beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->6)]-beta-D-galactopyranose
beta-D-galacto-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->6)]-beta-D-galacto-hexopyranose

2D Structure

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2D Structure of Galactogen

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9680 96.80%
Caco-2 - 0.9230 92.30%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.9242 92.42%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8694 86.94%
P-glycoprotein inhibitior - 0.8010 80.10%
P-glycoprotein substrate - 0.9681 96.81%
CYP3A4 substrate - 0.5260 52.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8414 84.14%
CYP3A4 inhibition - 0.9645 96.45%
CYP2C9 inhibition - 0.9376 93.76%
CYP2C19 inhibition - 0.9083 90.83%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.9610 96.10%
CYP2C8 inhibition - 0.8791 87.91%
CYP inhibitory promiscuity - 0.8898 88.98%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.8992 89.92%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis - 0.8554 85.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7310 73.10%
Micronuclear - 0.7941 79.41%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.9455 94.55%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) IV 0.6266 62.66%
Estrogen receptor binding - 0.6201 62.01%
Androgen receptor binding - 0.5946 59.46%
Thyroid receptor binding + 0.6310 63.10%
Glucocorticoid receptor binding - 0.6770 67.70%
Aromatase binding + 0.8355 83.55%
PPAR gamma + 0.5223 52.23%
Honey bee toxicity - 0.7041 70.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.8800 88.00%

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 94.62% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.33% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.19% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.29% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.56% 86.92%
CHEMBL3589 P55263 Adenosine kinase 81.68% 98.05%

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.
Larix laricina

Cross-Links

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PubChem 46173715
NPASS NPC97480
LOTUS LTS0132760
wikiData Q82191590