(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
| Internal ID | 2cfe2fe6-303d-462c-b19f-7c246c6fccea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | CC1C(CCCC(OC(=O)CC2C3C=CC4CC(CC4C3C=C2C1=O)OC5C(C(C(C(O5)C)OC)OC)OC)C=CC(C)O)OC6CCC(C(O6)C)NC |
| SMILES (Isomeric) | C[C@@H]1[C@H](CCC[C@@H](OC(=O)C[C@H]2[C@@H]3C=C[C@@H]4C[C@H](C[C@H]4[C@@H]3C=C2C1=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)/C=C/[C@H](C)O)O[C@H]6CC[C@@H]([C@H](O6)C)NC |
| InChI | InChI=1S/C42H65NO11/c1-22(44)12-14-27-10-9-11-35(54-37-17-16-34(43-5)24(3)50-37)23(2)38(46)33-20-31-29(32(33)21-36(45)52-27)15-13-26-18-28(19-30(26)31)53-42-41(49-8)40(48-7)39(47-6)25(4)51-42/h12-15,20,22-32,34-35,37,39-44H,9-11,16-19,21H2,1-8H3/b14-12+/t22-,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,34-,35-,37-,39-,40+,41+,42-/m0/s1 |
| InChI Key | MDSBZXIIZHVTCB-OCZAWTHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H65NO11 |
| Molecular Weight | 760.00 g/mol |
| Exact Mass | 759.45576189 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d9ce8380-8279-11ee-80f7-d7ae89980752.jpg "2D Structure of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9392 | 93.92% |
| Caco-2 | - | 0.8441 | 84.41% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8094 | 80.94% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9911 | 99.11% |
| P-glycoprotein inhibitior | + | 0.7618 | 76.18% |
| P-glycoprotein substrate | + | 0.7351 | 73.51% |
| CYP3A4 substrate | + | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.9126 | 91.26% |
| CYP2C19 inhibition | - | 0.9229 | 92.29% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.8270 | 82.70% |
| CYP2C8 inhibition | + | 0.7183 | 71.83% |
| CYP inhibitory promiscuity | - | 0.9031 | 90.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4917 | 49.17% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.6952 | 69.52% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7757 | 77.57% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | III | 0.4367 | 43.67% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.7149 | 71.49% |
| Thyroid receptor binding | - | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.7722 | 77.22% |
| Aromatase binding | + | 0.5937 | 59.37% |
| PPAR gamma | + | 0.7231 | 72.31% |
| Honey bee toxicity | + | 0.6643 | 66.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7968 | 79.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.29% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.91% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.39% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.64% | 95.58% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.78% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.32% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.74% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.99% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.93% | 93.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.79% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.89% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.53% | 91.07% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.28% | 98.57% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.92% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.82% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.75% | 86.33% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.70% | 91.96% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.18% | 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 | 162999289 |
| LOTUS | LTS0008512 |
| wikiData | Q105161925 |