Acemannan
| Internal ID | 8ca58432-5f94-4744-bedb-0bb846d586aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3S,4R,5S,6R)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3R,4R,5S,6R)-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-[(2S,3S,4R,5R,6R)-4-acetyloxy-5-[(2S,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-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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)/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-YGGZJJQXSA-N |
| Popularity | 80 references in papers |
| Molecular Formula | C66H101NO49 |
| Molecular Weight | 1692.50 g/mol |
| Exact Mass | 1691.5442186 g/mol |
| Topological Polar Surface Area (TPSA) | 711.00 Ų |
| XlogP | -12.80 |
| Atomic LogP (AlogP) | -12.91 |
| H-Bond Acceptor | 48 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 32 |
| Acemannan (aloe vera) |
| Acemannan aloe vera (1300000 mw) |
| Acemannan aloe vera (1400000 mw) |
| CHEMBL3989763 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9779 | 97.79% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6317 | 63.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7885 | 78.85% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| 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 | - | 0.7150 | 71.50% |
| CYP3A4 substrate | + | 0.6344 | 63.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | - | 0.8395 | 83.95% |
| CYP2C9 inhibition | - | 0.8547 | 85.47% |
| CYP2C19 inhibition | - | 0.9246 | 92.46% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.9447 | 94.47% |
| CYP2C8 inhibition | - | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | - | 0.8612 | 86.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.8487 | 84.87% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7555 | 75.55% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5853 | 58.53% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.6546 | 65.46% |
| 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 | - | 0.5925 | 59.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.9153 | 91.53% |
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 | 96.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.78% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.52% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.15% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.09% | 81.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.13% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.35% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.43% | 83.82% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.06% | 89.50% |
| PubChem | 134129847 |
| LOTUS | LTS0237369 |
| wikiData | Q104250378 |