N-[(2R,3S,4S,5S,6R)-6-[[(1S,5R,7E,9R,10R,11S,12S,13S)-5-[(1E,3E)-6-[(1R,2S)-2-chlorocyclopropyl]hexa-1,3-dien-5-ynyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-4-hydroxy-5-methoxy-2,4-dimethyloxan-3-yl]formamide
| Internal ID | cdda90f1-27aa-4e82-8525-ab6ad0b81526 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | N-[(2R,3S,4S,5S,6R)-6-[[(1S,5R,7E,9R,10R,11S,12S,13S)-5-[(1E,3E)-6-[(1R,2S)-2-chlorocyclopropyl]hexa-1,3-dien-5-ynyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-4-hydroxy-5-methoxy-2,4-dimethyloxan-3-yl]formamide |
| SMILES (Canonical) | CC1C(CC2(CC(=O)OC(CC(=CC(C(C1O2)C)OC)C)C=CC=CC#CC3CC3Cl)O)OC4C(C(C(C(O4)C)NC=O)(C)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@]2(CC(=O)O[C@H](C/C(=C/[C@H]([C@H]([C@H]1O2)C)OC)/C)/C=C/C=C/C#C[C@H]3C[C@@H]3Cl)O)O[C@H]4[C@H]([C@@]([C@H]([C@H](O4)C)NC=O)(C)O)OC |
| InChI | InChI=1S/C35H50ClNO10/c1-20-14-25(13-11-9-8-10-12-24-16-26(24)36)45-29(39)18-35(41)17-28(22(3)30(47-35)21(2)27(15-20)42-6)46-33-32(43-7)34(5,40)31(37-19-38)23(4)44-33/h8-9,11,13,15,19,21-28,30-33,40-41H,14,16-18H2,1-7H3,(H,37,38)/b9-8+,13-11+,20-15+/t21-,22+,23-,24+,25+,26+,27-,28+,30-,31+,32-,33+,34+,35+/m1/s1 |
| InChI Key | XSJKYWVOKQMJGN-QTGVTGQCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C35H50ClNO10 |
| Molecular Weight | 680.20 g/mol |
| Exact Mass | 679.3123245 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[(2R,3S,4S,5S,6R)-6-[[(1S,5R,7E,9R,10R,11S,12S,13S)-5-[(1E,3E)-6-[(1R,2S)-2-chlorocyclopropyl]hexa-1,3-dien-5-ynyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-4-hydroxy-5-methoxy-2,4-dimethyloxan-3-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/72f7d920-8402-11ee-a6d4-53a8f314d081.jpg "2D Structure of N-[(2R,3S,4S,5S,6R)-6-[[(1S,5R,7E,9R,10R,11S,12S,13S)-5-[(1E,3E)-6-[(1R,2S)-2-chlorocyclopropyl]hexa-1,3-dien-5-ynyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-4-hydroxy-5-methoxy-2,4-dimethyloxan-3-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9037 | 90.37% |
| Caco-2 | - | 0.8426 | 84.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4098 | 40.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7919 | 79.19% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9314 | 93.14% |
| P-glycoprotein inhibitior | + | 0.7561 | 75.61% |
| P-glycoprotein substrate | + | 0.7338 | 73.38% |
| CYP3A4 substrate | + | 0.7359 | 73.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.8683 | 86.83% |
| CYP2C9 inhibition | - | 0.8305 | 83.05% |
| CYP2C19 inhibition | - | 0.7946 | 79.46% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.8295 | 82.95% |
| CYP2C8 inhibition | + | 0.7429 | 74.29% |
| CYP inhibitory promiscuity | - | 0.8101 | 81.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7857 | 78.57% |
| Carcinogenicity (trinary) | Danger | 0.5334 | 53.34% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | - | 0.7452 | 74.52% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7167 | 71.67% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.8226 | 82.26% |
| Acute Oral Toxicity (c) | III | 0.5549 | 55.49% |
| Estrogen receptor binding | + | 0.7394 | 73.94% |
| Androgen receptor binding | + | 0.6931 | 69.31% |
| Thyroid receptor binding | + | 0.5481 | 54.81% |
| Glucocorticoid receptor binding | + | 0.7495 | 74.95% |
| Aromatase binding | + | 0.6306 | 63.06% |
| PPAR gamma | + | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.5284 | 52.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 | 98.14% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.81% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.01% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.37% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.17% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.13% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.12% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.61% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.68% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.60% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.22% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.74% | 91.03% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 82.85% | 92.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.41% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.04% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.36% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.28% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.98% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102069996 |
| LOTUS | LTS0261303 |
| wikiData | Q105341054 |