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(18R)-18-O-B-d-glucopyranosyl-(1-2)-[-d-glucopyranosyl-(1-6)]--d-glucopyranoside of allo-murolicacid

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 771c240b-59cc-4dc1-9fb9-70b01473194d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H66O20/c1-19(14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(35(50)51)20(2)36(52)55-21)54-39-34(59-38-33(49)30(46)27(43)23(17-41)57-38)31(47)28(44)24(58-39)18-53-37-32(48)29(45)26(42)22(16-40)56-37/h19,21-34,37-49H,2-18H2,1H3,(H,50,51)/t19-,21+,22?,23?,24?,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38?,39?/m1/s1
InChI Key ADYRTTQRSHFPFG-OYNPUQFGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H66O20
Molecular Weight 854.90 g/mol
Exact Mass 854.41474449 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -1.91
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 24

Synonyms

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(18R)-18-O-B-d-glucopyranosyl-(1-2)-[ -d-glucopyranosyl-(1-6)]--d-glucopyranoside of allo-murolicacid
(2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

2D Structure

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2D Structure of (18R)-18-O-B-d-glucopyranosyl-(1-2)-[-d-glucopyranosyl-(1-6)]--d-glucopyranoside of allo-murolicacid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6159 61.59%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8708 87.08%
OATP2B1 inhibitior - 0.7237 72.37%
OATP1B1 inhibitior + 0.8789 87.89%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4874 48.74%
P-glycoprotein inhibitior + 0.7120 71.20%
P-glycoprotein substrate - 0.6479 64.79%
CYP3A4 substrate + 0.6704 67.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8975 89.75%
CYP3A4 inhibition - 0.8515 85.15%
CYP2C9 inhibition - 0.8658 86.58%
CYP2C19 inhibition - 0.8360 83.60%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition - 0.8189 81.89%
CYP2C8 inhibition - 0.7452 74.52%
CYP inhibitory promiscuity - 0.8945 89.45%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.6769 67.69%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7522 75.22%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7873 78.73%
skin sensitisation - 0.9032 90.32%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.6646 66.46%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.6458 64.58%
Thyroid receptor binding - 0.5727 57.27%
Glucocorticoid receptor binding + 0.5872 58.72%
Aromatase binding + 0.6438 64.38%
PPAR gamma + 0.7089 70.89%
Honey bee toxicity - 0.7703 77.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6219 62.19%
Fish aquatic toxicity + 0.9807 98.07%

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 97.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.67% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 90.20% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.91% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.69% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 87.97% 83.82%
CHEMBL2996 Q05655 Protein kinase C delta 87.11% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.81% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.62% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.85% 93.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.56% 94.62%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.93% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 83.78% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 83.09% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.01% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.92% 94.08%
CHEMBL3401 O75469 Pregnane X receptor 82.80% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.47% 97.29%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.16% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.02% 99.23%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.51% 92.32%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584516
LOTUS LTS0115671
wikiData Q77370678