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Acemannan

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 dd86b542-acff-48b9-9056-da08bf2396b3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6R)-5-acetamido-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-3-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-[(2R,3S,4R,5R,6R)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxane-2-carboxylate
SMILES (Canonical) CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)O)OC3C(OC(C(C3OC(=O)C)O)OC4C(OC(C(C4OC(=O)C)O)OC)CO)CO)CO)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C(=O)[O-])OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O
SMILES (Isomeric) CC(=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]2OC(=O)C)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3OC(=O)C)O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4OC(=O)C)O)OC)CO)CO)CO)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)C(=O)[O-])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)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O
InChI InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,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-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1
InChI Key XOYXESIZZFUVRD-UVSAJTFZSA-M
Popularity 67 references in papers

Physical and Chemical Properties

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Molecular Formula C66H100NO49-
Molecular Weight 1691.50 g/mol
Exact Mass 1690.5363935 g/mol
Topological Polar Surface Area (TPSA) 714.00 Ų
XlogP -12.20
Atomic LogP (AlogP) -14.25
H-Bond Acceptor 49
H-Bond Donor 16
Rotatable Bonds 32

Synonyms

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Acemannanan
Carrisyn
Acemananan
Acemannanum
Acemannan [USAN:INN]
alpha-D-Galacto-beta-D-mannan, (1-4),(1-6)-, acetate
Snow & Sun Sports Gel
Acemannanum [INN-Latin]
Acemananan [INN-Spanish]
UNII-UZ29E6L2X8
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Acemannan

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9923 99.23%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5289 52.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7749 77.49%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9394 93.94%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate - 0.6460 64.60%
CYP3A4 substrate + 0.6544 65.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.9095 90.95%
CYP2C9 inhibition - 0.8487 84.87%
CYP2C19 inhibition - 0.9074 90.74%
CYP2D6 inhibition - 0.9130 91.30%
CYP1A2 inhibition - 0.9328 93.28%
CYP2C8 inhibition - 0.6477 64.77%
CYP inhibitory promiscuity - 0.8882 88.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6004 60.04%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.8405 84.05%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7555 75.55%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5978 59.78%
skin sensitisation - 0.9003 90.03%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4840 48.40%
Acute Oral Toxicity (c) III 0.6512 65.12%
Estrogen receptor binding + 0.7407 74.07%
Androgen receptor binding + 0.6367 63.67%
Thyroid receptor binding + 0.6704 67.04%
Glucocorticoid receptor binding + 0.7788 77.88%
Aromatase binding + 0.6549 65.49%
PPAR gamma + 0.7970 79.70%
Honey bee toxicity - 0.5794 57.94%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.9122 91.22%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.63% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.98% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.38% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.74% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.14% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.96% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 88.77% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.35% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.97% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.66% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.62% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.67% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.21% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 82.12% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.07% 94.45%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.74% 95.52%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.11% 81.11%

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.
Allium sativum

Cross-Links

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PubChem 72041
NPASS NPC35484