(1R,3R,5S,9S,11R,17S,18R,19Z,21Z,23E,25E,27E,29E,31E,33S,35R,36R,37R)-33-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5R)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-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 | 85b02ad5-4629-4230-b08f-00ce9f654f06 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1R,3R,5S,9S,11R,17S,18R,19Z,21Z,23E,25E,27E,29E,31E,33S,35R,36R,37R)-33-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5R)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-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) | |
| SMILES (Isomeric) | |
| 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)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,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+,41+,42-,43-,45-,46-,48-,49-,51-,52+,53-,54-,55-,57-,58-/m1/s1 |
| InChI Key | IDWJWYPAJJDASX-YCBNZNCLSA-N |
| Popularity | 2 references 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 (1R,3R,5S,9S,11R,17S,18R,19Z,21Z,23E,25E,27E,29E,31E,33S,35R,36R,37R)-33-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5R)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-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/2023/11/7f58e920-8614-11ee-8983-cde9055a5fa9.jpg "2D Structure of (1R,3R,5S,9S,11R,17S,18R,19Z,21Z,23E,25E,27E,29E,31E,33S,35R,36R,37R)-33-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5R)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-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 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.4166 | 41.66% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9701 | 97.01% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.7984 | 79.84% |
| CYP3A4 substrate | + | 0.7291 | 72.91% |
| 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 | + | 0.8476 | 84.76% |
| 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 | - | 0.8995 | 89.95% |
| 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 | + | 0.7564 | 75.64% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.8698 | 86.98% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | + | 0.7951 | 79.51% |
| Androgen receptor binding | + | 0.5902 | 59.02% |
| Thyroid receptor binding | + | 0.6517 | 65.17% |
| Glucocorticoid receptor binding | + | 0.7738 | 77.38% |
| Aromatase binding | - | 0.4881 | 48.81% |
| PPAR gamma | + | 0.8008 | 80.08% |
| Honey bee toxicity | - | 0.6479 | 64.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5953 | 59.53% |
| 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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.30% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.23% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.72% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.93% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.17% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.49% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.49% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.17% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.89% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.68% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 83.43% | 92.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.91% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.40% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.86% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.63% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.01% | 97.36% |
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 | 163053286 |
| LOTUS | LTS0248263 |
| wikiData | Q105111581 |