21-Hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-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 | c74dc5d7-e9db-4c80-a340-afc7c5372eda |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 21-hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-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) | CC1=C(C(=O)C2=C(C1=O)C3C4C5C(CC(N5C)C(N4C2CO)O)C6N3CCO6)OC |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(C1=O)C3C4C5C(CC(N5C)C(N4C2CO)O)C6N3CCO6)OC |
| InChI | InChI=1S/C21H27N3O6/c1-8-17(26)13-12(18(27)19(8)29-3)11(7-25)24-16-14-9(6-10(20(24)28)22(14)2)21-23(15(13)16)4-5-30-21/h9-11,14-16,20-21,25,28H,4-7H2,1-3H3 |
| InChI Key | SXDWNOFDSOXRRM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27N3O6 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.54 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 21-Hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-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/2023/11/32afc490-858b-11ee-aa44-15a06d13f877.jpg "2D Structure of 21-Hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-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 | - | 0.5391 | 53.91% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.6612 | 66.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6150 | 61.50% |
| P-glycoprotein inhibitior | - | 0.5775 | 57.75% |
| P-glycoprotein substrate | + | 0.5345 | 53.45% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7870 | 78.70% |
| 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 | - | 0.7169 | 71.69% |
| 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 | - | 0.9706 | 97.06% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5078 | 50.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7821 | 78.21% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6065 | 60.65% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4679 | 46.79% |
| Acute Oral Toxicity (c) | III | 0.5715 | 57.15% |
| Estrogen receptor binding | - | 0.5344 | 53.44% |
| Androgen receptor binding | + | 0.6845 | 68.45% |
| Thyroid receptor binding | - | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | - | 0.5126 | 51.26% |
| Aromatase binding | - | 0.6789 | 67.89% |
| PPAR gamma | - | 0.5117 | 51.17% |
| Honey bee toxicity | - | 0.6920 | 69.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.42% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.03% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.93% | 98.46% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.21% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.11% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.90% | 94.66% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.83% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 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 | 19029905 |
| LOTUS | LTS0085592 |
| wikiData | Q77371254 |