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Chitosan

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 95ff24f6-9076-41e1-9d5a-248fe8f8239e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name methyl N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILES (Canonical) COC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)N)O)N)O)N)O)N)O)N)O)N)O
SMILES (Isomeric) COC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O)CO)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)N)O)N)O)N)O)N)O)N)O)N)O
InChI InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1
InChI Key FLASNYPZGWUPSU-SICDJOISSA-N
Popularity 32,531 references in papers

Physical and Chemical Properties

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Molecular Formula C56H103N9O39
Molecular Weight 1526.50 g/mol
Exact Mass 1525.6353145 g/mol
Topological Polar Surface Area (TPSA) 808.00 Ų
XlogP -21.40
Atomic LogP (AlogP) -20.53
H-Bond Acceptor 47
H-Bond Donor 29
Rotatable Bonds 26

Synonyms

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Poliglusam
9012-76-4
Chicol
Flonac C
Flonac N
Sea Cure Plus
Kytex H
Kytex M
Sea Cure F
Kimitsu Chitosan F
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Chitosan

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9755 97.55%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.4425 44.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior + 0.9486 94.86%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8958 89.58%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate - 0.7945 79.45%
CYP3A4 substrate + 0.5863 58.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8235 82.35%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.8927 89.27%
CYP2C19 inhibition - 0.8448 84.48%
CYP2D6 inhibition - 0.8792 87.92%
CYP1A2 inhibition - 0.8625 86.25%
CYP2C8 inhibition - 0.8236 82.36%
CYP inhibitory promiscuity - 0.8849 88.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6119 61.19%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.8274 82.74%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7869 78.69%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5890 58.90%
Acute Oral Toxicity (c) III 0.5497 54.97%
Estrogen receptor binding + 0.7825 78.25%
Androgen receptor binding + 0.6293 62.93%
Thyroid receptor binding + 0.6083 60.83%
Glucocorticoid receptor binding + 0.7540 75.40%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.7817 78.17%
Honey bee toxicity - 0.6321 63.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.9310 93.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.71% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.79% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.45% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.73% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.45% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 82.58% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.81% 96.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.31% 95.58%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.06% 86.92%

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 71853
LOTUS LTS0131762
wikiData Q408510