(4E,6E,8E,10E,12E,14E,16E)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-[6-(4-aminophenyl)-4-hydroxy-1,3-dimethyl-6-oxo-hexyl]-29,31,33,35,37-pentahydroxy-18-methyl-21,23,27-trioxo-20,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid
| Internal ID | 04d2d936-464e-4edc-b88f-17cbee4dc1ea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (19E,21E,23E,25E,27E,29E,31E)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 |
| InChI Key | YKSVGLFNJPQDJE-NINSUVFSSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C59H84N2O18 |
| Molecular Weight | 1109.30 g/mol |
| Exact Mass | 1108.57191383 g/mol |
| Topological Polar Surface Area (TPSA) | 356.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 10 |
| FR-008-III |
| SCHEMBL22989847 |
| CPD-13108 |
| DAP001325 |
| CID6474902 |
| (4E,6E,8E,10E,12E,14E,16E)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-[6-(4-aminophenyl)-4-hydroxy-1,3-dimethyl-6-oxo-hexyl]-29,31,33,35,37-pentahydroxy-18-methyl-21,23,27-trioxo-20,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid |
![2D Structure of (4E,6E,8E,10E,12E,14E,16E)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-[6-(4-aminophenyl)-4-hydroxy-1,3-dimethyl-6-oxo-hexyl]-29,31,33,35,37-pentahydroxy-18-methyl-21,23,27-trioxo-20,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/daf2c030-8586-11ee-a810-775c50763c6e.jpg "2D Structure of (4E,6E,8E,10E,12E,14E,16E)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-[6-(4-aminophenyl)-4-hydroxy-1,3-dimethyl-6-oxo-hexyl]-29,31,33,35,37-pentahydroxy-18-methyl-21,23,27-trioxo-20,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9249 | 92.49% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.9429 | 94.29% |
| Subcellular localzation | Mitochondria | 0.4166 | 41.66% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9802 | 98.02% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.7985 | 79.85% |
| CYP3A4 substrate | + | 0.7228 | 72.28% |
| 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 | + | 0.8577 | 85.77% |
| CYP inhibitory promiscuity | - | 0.9525 | 95.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5499 | 54.99% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7517 | 75.17% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.8698 | 86.98% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.6207 | 62.07% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | + | 0.5306 | 53.06% |
| PPAR gamma | + | 0.8092 | 80.92% |
| Honey bee toxicity | - | 0.6451 | 64.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 99.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.32% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.24% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.85% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.76% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.50% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.08% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.25% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.63% | 98.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.40% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.32% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.33% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.48% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.57% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.51% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11953885 |
| LOTUS | LTS0138401 |
| wikiData | Q105349870 |