5,18-Dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid
| Internal ID | 40ea2a89-e2c0-4d2e-80fd-e9fb4eac6a4c |
| Taxonomy | Alkaloids and derivatives > Akageran and related alkaloids |
| IUPAC Name | 5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27) |
| InChI Key | DJWXVEDJWPDUBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20N2O7 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.12705098 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5,18-Dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/19ac2af0-82b3-11ee-9529-e1738bde8ba7.jpg "2D Structure of 5,18-Dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8907 | 89.07% |
| Caco-2 | - | 0.6506 | 65.06% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6015 | 60.15% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8126 | 81.26% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | - | 0.6314 | 63.14% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5572 | 55.72% |
| CYP3A4 substrate | + | 0.6394 | 63.94% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8922 | 89.22% |
| CYP3A4 inhibition | - | 0.7926 | 79.26% |
| CYP2C9 inhibition | - | 0.6635 | 66.35% |
| CYP2C19 inhibition | - | 0.6388 | 63.88% |
| CYP2D6 inhibition | - | 0.7458 | 74.58% |
| CYP1A2 inhibition | - | 0.5992 | 59.92% |
| CYP2C8 inhibition | + | 0.8568 | 85.68% |
| CYP inhibitory promiscuity | + | 0.5890 | 58.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4369 | 43.69% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.8005 | 80.05% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7436 | 74.36% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5165 | 51.65% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7770 | 77.70% |
| Acute Oral Toxicity (c) | III | 0.5694 | 56.94% |
| Estrogen receptor binding | + | 0.7313 | 73.13% |
| Androgen receptor binding | + | 0.6691 | 66.91% |
| Thyroid receptor binding | + | 0.5213 | 52.13% |
| Glucocorticoid receptor binding | + | 0.8127 | 81.27% |
| Aromatase binding | + | 0.6005 | 60.05% |
| PPAR gamma | + | 0.6378 | 63.78% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8530 | 85.30% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.18% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.64% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.70% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.77% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.55% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.39% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.15% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.57% | 94.42% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.28% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.71% | 97.53% |
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 | 5087852 |
| LOTUS | LTS0164940 |
| wikiData | Q104982878 |