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Proteacin

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 ff0678ec-f42d-4168-8bf1-4e9926a0610a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChI Key RJPLGQRRNXUSQI-UUGBRMIUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H27NO12
Molecular Weight 473.40 g/mol
Exact Mass 473.15332530 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -3.75
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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22660-96-4
(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
Acetonitrile, (beta-D-glucopyranosyloxy)(p-(beta-D-glucopyranosyloxy)phenyl)-, (S)-
(2S)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)acetonitrile
(2S)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxyphenyl)acetonitrile
RefChem:176642
C08339
AC1LCV4J
CHEBI:8525
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Proteacin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9395 93.95%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6050 60.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9470 94.70%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8441 84.41%
P-glycoprotein inhibitior - 0.6169 61.69%
P-glycoprotein substrate - 0.9431 94.31%
CYP3A4 substrate - 0.5080 50.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8151 81.51%
CYP3A4 inhibition - 0.8642 86.42%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.8651 86.51%
CYP2D6 inhibition - 0.8973 89.73%
CYP1A2 inhibition - 0.8982 89.82%
CYP2C8 inhibition - 0.8344 83.44%
CYP inhibitory promiscuity - 0.6856 68.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.8432 84.32%
Skin corrosion - 0.9647 96.47%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6928 69.28%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7464 74.64%
Acute Oral Toxicity (c) II 0.6352 63.52%
Estrogen receptor binding + 0.5609 56.09%
Androgen receptor binding - 0.5275 52.75%
Thyroid receptor binding + 0.5178 51.78%
Glucocorticoid receptor binding - 0.5267 52.67%
Aromatase binding + 0.5425 54.25%
PPAR gamma + 0.5741 57.41%
Honey bee toxicity - 0.5302 53.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6950 69.50%
Fish aquatic toxicity - 0.8139 81.39%

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 97.96% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.01% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.50% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.12% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.89% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.02% 94.73%
CHEMBL2581 P07339 Cathepsin D 85.87% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.96% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.80% 94.80%
CHEMBL221 P23219 Cyclooxygenase-1 80.50% 90.17%

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.
Macadamia ternifolia

Cross-Links

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PubChem 656521
NPASS NPC207872
LOTUS LTS0090085
wikiData Q27108099