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Galactosylmartynoside

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 4dcd1eae-0158-4fb3-a38b-7721c93945f0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H50O20/c1-16-26(43)29(46)34(57-36-30(47)28(45)27(44)23(14-38)53-36)37(52-16)56-33-31(48)35(51-11-10-18-5-8-21(49-2)20(41)12-18)54-24(15-39)32(33)55-25(42)9-6-17-4-7-19(40)22(13-17)50-3/h4-9,12-13,16,23-24,26-41,43-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-/m0/s1
InChI Key WWMDKROTOPAYII-PJZDBMGCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50O20
Molecular Weight 814.80 g/mol
Exact Mass 814.28954398 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.59
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
RefChem:142144
CHEMBL505103

2D Structure

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2D Structure of Galactosylmartynoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7665 76.65%
Caco-2 - 0.8919 89.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7047 70.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8673 86.73%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7395 73.95%
P-glycoprotein inhibitior + 0.6179 61.79%
P-glycoprotein substrate + 0.5515 55.15%
CYP3A4 substrate + 0.6835 68.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8621 86.21%
CYP3A4 inhibition - 0.9152 91.52%
CYP2C9 inhibition - 0.8116 81.16%
CYP2C19 inhibition - 0.8880 88.80%
CYP2D6 inhibition - 0.9148 91.48%
CYP1A2 inhibition - 0.9020 90.20%
CYP2C8 inhibition + 0.8176 81.76%
CYP inhibitory promiscuity - 0.7719 77.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.8486 84.86%
Skin corrosion - 0.9590 95.90%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7669 76.69%
Micronuclear - 0.6667 66.67%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9720 97.20%
Acute Oral Toxicity (c) III 0.7694 76.94%
Estrogen receptor binding + 0.8188 81.88%
Androgen receptor binding - 0.6097 60.97%
Thyroid receptor binding + 0.5711 57.11%
Glucocorticoid receptor binding + 0.6879 68.79%
Aromatase binding - 0.4887 48.87%
PPAR gamma + 0.7178 71.78%
Honey bee toxicity - 0.6643 66.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7134 71.34%

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 99.40% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.32% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.05% 96.00%
CHEMBL3194 P02766 Transthyretin 95.76% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.32% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.38% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.49% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.11% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 89.04% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 86.78% 91.49%
CHEMBL2581 P07339 Cathepsin D 86.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.25% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.33% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.08% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.63% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 81.29% 90.20%
CHEMBL4208 P20618 Proteasome component C5 80.53% 90.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.21% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.06% 94.45%

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.
Ajuga decumbens

Cross-Links

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PubChem 10795509
NPASS NPC306890
LOTUS LTS0010059
wikiData Q105314133