(19Z,21Z,23Z,25Z,27Z,29Z,31Z)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
| Internal ID | 052b8274-bc3c-4094-8861-eabb207d3e80 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (19Z,21Z,23Z,25Z,27Z,29Z,31Z)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
| SMILES (Canonical) | CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC/2CC3C(C(CC(O3)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC(C(/C=C\C=C/C=C\C=C/C=C\C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O |
| InChI | InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4-,8-6-,9-7-,12-10-,13-11-,17-14-,20-15-/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 |
| InChI Key | LWTOHQGGAJCWFV-TYXMWASGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H84N2O18 |
| Molecular Weight | 1097.30 g/mol |
| Exact Mass | 1096.57191383 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (19Z,21Z,23Z,25Z,27Z,29Z,31Z)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a9a4ce40-8151-11ee-af99-4b0cf2884c27.jpg "2D Structure of (19Z,21Z,23Z,25Z,27Z,29Z,31Z)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9249 | 92.49% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.4166 | 41.66% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.7894 | 78.94% |
| CYP3A4 substrate | + | 0.7308 | 73.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.8064 | 80.64% |
| CYP2C9 inhibition | - | 0.9212 | 92.12% |
| CYP2C19 inhibition | - | 0.8723 | 87.23% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8668 | 86.68% |
| CYP2C8 inhibition | + | 0.8526 | 85.26% |
| CYP inhibitory promiscuity | - | 0.9525 | 95.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5499 | 54.99% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7418 | 74.18% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.8698 | 86.98% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5800 | 58.00% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.5595 | 55.95% |
| Thyroid receptor binding | + | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | - | 0.4928 | 49.28% |
| PPAR gamma | + | 0.8072 | 80.72% |
| Honey bee toxicity | - | 0.6565 | 65.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 | 99.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.00% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.90% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.92% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.49% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.02% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.68% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.76% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.48% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.18% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.95% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.19% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.06% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.52% | 100.00% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 82.88% | 92.67% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.75% | 91.43% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.28% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.37% | 89.50% |
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 | 163195223 |
| LOTUS | LTS0043960 |
| wikiData | Q105158589 |