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Isobemisiose

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 d7a98547-6573-4b53-9c6c-7e3a675e20e7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,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)OC3C(C(C(C(O3)CO)O)O)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[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)16(31-4)30-3-6-9(23)12(26)15(29)18(33-6)34-17-14(28)11(25)8(22)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1
InChI Key JPQYDVAIBALJDC-WTRHKFRWSA-N
Popularity 0 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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alpha-Isomaltosyl alpha-D-glucopyranoside
Glc(a1-6)Glc(a1-1a)Glc
CHEBI:146610
WURCS=2.0/1,3,2/[a2122h-1a_1-5]/1-1-1/a1-b1_b6-c1
alpha-D-gluco-hexopyranosyl alpha-D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranoside
alpha-D-glucopyranosyl alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside

2D Structure

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2D Structure of Isobemisiose

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 - 0.9218 92.18%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.9315 93.15%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8541 85.41%
P-glycoprotein inhibitior - 0.7941 79.41%
P-glycoprotein substrate - 0.9868 98.68%
CYP3A4 substrate - 0.5810 58.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
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 - 0.9368 93.68%
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 - 0.9108 91.08%
Skin irritation - 0.8992 89.92%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis - 0.8754 87.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7136 71.36%
Micronuclear - 0.7941 79.41%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.9455 94.55%
Respiratory toxicity - 0.8333 83.33%
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 - 0.6454 64.54%
Androgen receptor binding - 0.6182 61.82%
Thyroid receptor binding + 0.5983 59.83%
Glucocorticoid receptor binding - 0.6620 66.20%
Aromatase binding + 0.8303 83.03%
PPAR gamma + 0.5368 53.68%
Honey bee toxicity - 0.7767 77.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8400 84.00%
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 92.44% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 89.96% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.94% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.93% 86.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.86% 96.61%
CHEMBL3589 P55263 Adenosine kinase 82.84% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.03% 97.09%

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 14605946
LOTUS LTS0254016
wikiData Q105133092