(23E,25E,27E,29E,31E,33E,35E)-22-[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
| Internal ID | 11dfee9b-f543-4334-93ca-8e4114e9fc4a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (23E,25E,27E,29E,31E,33E,35E)-22-[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid |
| SMILES (Canonical) | CC1C=CC=CC=CC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O |
| SMILES (Isomeric) | CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)O[C@H]3C([C@@H]([C@@H](C(O3)C)O)N)O |
| InChI | InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38?,43?,44?,45?,47?,48?,50?,51?,53?,54-,55-,56?,57?,59+/m1/s1 |
| InChI Key | OPGSFDUODIJJGF-OPBPSKILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H84N2O18 |
| Molecular Weight | 1109.30 g/mol |
| Exact Mass | 1108.57191383 g/mol |
| Topological Polar Surface Area (TPSA) | 364.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (23E,25E,27E,29E,31E,33E,35E)-22-[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/84800cb0-85d9-11ee-aaaa-f343c91b35f4.jpg "2D Structure of (23E,25E,27E,29E,31E,33E,35E)-22-[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8993 | 89.93% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.4709 | 47.09% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9749 | 97.49% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.7669 | 76.69% |
| CYP3A4 substrate | + | 0.7012 | 70.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.6576 | 65.76% |
| CYP2C9 inhibition | - | 0.9127 | 91.27% |
| CYP2C19 inhibition | - | 0.8715 | 87.15% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | - | 0.8787 | 87.87% |
| CYP2C8 inhibition | + | 0.7799 | 77.99% |
| CYP inhibitory promiscuity | - | 0.9330 | 93.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7546 | 75.46% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5722 | 57.22% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8042 | 80.42% |
| Acute Oral Toxicity (c) | III | 0.6843 | 68.43% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | + | 0.6538 | 65.38% |
| Thyroid receptor binding | + | 0.6367 | 63.67% |
| Glucocorticoid receptor binding | + | 0.7825 | 78.25% |
| Aromatase binding | + | 0.5286 | 52.86% |
| PPAR gamma | + | 0.8057 | 80.57% |
| Honey bee toxicity | - | 0.6789 | 67.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9573 | 95.73% |
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 | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.63% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.51% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.59% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.11% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.93% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.95% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.34% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.52% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.33% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.30% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.09% | 97.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.94% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.82% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.50% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.72% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.54% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 24836138 |
| LOTUS | LTS0119207 |
| wikiData | Q105196193 |