(16S,21R)-21-Hydroxy-16-(hydroxymethyl)-12,13-dimethoxy-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione
| Internal ID | 19419026-60cc-4ede-bf4d-4edcc8119270 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (16S,21R)-21-hydroxy-16-(hydroxymethyl)-12,13-dimethoxy-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27N3O7/c1-22-9-6-8-13(22)15-14(23-4-5-31-21(8)23)12-11(10(7-25)24(15)20(9)28)16(26)18(29-2)19(30-3)17(12)27/h8-10,13-15,20-21,25,28H,4-7H2,1-3H3/t8?,9?,10-,13?,14?,15?,20-,21?/m1/s1 |
| InChI Key | VLKRTIYDCRKNTE-ZNSCMWNVSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H27N3O7 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.18490021 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.95 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (16S,21R)-21-Hydroxy-16-(hydroxymethyl)-12,13-dimethoxy-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione |
| DTXSID70977598 |
| 7-Hydroxy-9-(hydroxymethyl)-11,12-dimethoxy-5-methyl-1,2,3a,4,4a,6,7,9,13b,13c-decahydro-5H-4,6-methanobenzo[h][1,3]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-10,13-dione |
![2D Structure of (16S,21R)-21-Hydroxy-16-(hydroxymethyl)-12,13-dimethoxy-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/cid-3085238.jpg "2D Structure of (16S,21R)-21-Hydroxy-16-(hydroxymethyl)-12,13-dimethoxy-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8699 | 86.99% |
| Caco-2 | - | 0.5337 | 53.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6364 | 63.64% |
| P-glycoprotein inhibitior | - | 0.5455 | 54.55% |
| P-glycoprotein substrate | + | 0.5375 | 53.75% |
| CYP3A4 substrate | + | 0.6359 | 63.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7655 | 76.55% |
| CYP3A4 inhibition | - | 0.9068 | 90.68% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.8893 | 88.93% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.8829 | 88.29% |
| CYP2C8 inhibition | - | 0.7778 | 77.78% |
| CYP inhibitory promiscuity | - | 0.8965 | 89.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4897 | 48.97% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5778 | 57.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7335 | 73.35% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6190 | 61.90% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5343 | 53.43% |
| Acute Oral Toxicity (c) | III | 0.5715 | 57.15% |
| Estrogen receptor binding | + | 0.5330 | 53.30% |
| Androgen receptor binding | + | 0.6934 | 69.34% |
| Thyroid receptor binding | - | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | + | 0.5563 | 55.63% |
| Aromatase binding | - | 0.6177 | 61.77% |
| PPAR gamma | + | 0.5540 | 55.40% |
| Honey bee toxicity | - | 0.6723 | 67.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5688 | 56.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.39% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.00% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.88% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.61% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.04% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
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 | 3085238 |
| LOTUS | LTS0177118 |
| wikiData | Q82962820 |