2-amino-8-[2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-10-yl]-3-oxophenoxazine-1,9-dicarboxylic acid
| Internal ID | a14021f8-e46f-417c-9d02-a67aa745da72 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-amino-8-[2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-10-yl]-3-oxophenoxazine-1,9-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H26N6O10S3/c1-41-34(52)37-31(50)36(17-13-39-18-8-4-2-6-15(17)18)16-7-3-5-9-19(16)42(32(36)43(37)33(51)35(41,14-44)54-56-55-37)20-10-11-22-27(24(20)29(46)47)40-28-23(53-22)12-21(45)26(38)25(28)30(48)49/h2-13,31-32,39,44,50H,14,38H2,1H3,(H,46,47)(H,48,49) |
| InChI Key | XOHSXHXUGXCMGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H26N6O10S3 |
| Molecular Weight | 810.80 g/mol |
| Exact Mass | 810.08725457 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-amino-8-[2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-10-yl]-3-oxophenoxazine-1,9-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/16a681d0-85b1-11ee-929c-f1b07aa4e4eb.jpg "2D Structure of 2-amino-8-[2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-10-yl]-3-oxophenoxazine-1,9-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7911 | 79.11% |
| Caco-2 | - | 0.8556 | 85.56% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.3522 | 35.22% |
| OATP2B1 inhibitior | - | 0.5684 | 56.84% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9519 | 95.19% |
| P-glycoprotein inhibitior | + | 0.7545 | 75.45% |
| P-glycoprotein substrate | + | 0.7628 | 76.28% |
| CYP3A4 substrate | + | 0.7207 | 72.07% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.6490 | 64.90% |
| CYP2C9 inhibition | - | 0.6084 | 60.84% |
| CYP2C19 inhibition | - | 0.6999 | 69.99% |
| CYP2D6 inhibition | - | 0.8345 | 83.45% |
| CYP1A2 inhibition | - | 0.7743 | 77.43% |
| CYP2C8 inhibition | + | 0.7614 | 76.14% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.7663 | 76.63% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6557 | 65.57% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8361 | 83.61% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7703 | 77.03% |
| Acute Oral Toxicity (c) | III | 0.5346 | 53.46% |
| Estrogen receptor binding | + | 0.8165 | 81.65% |
| Androgen receptor binding | + | 0.7902 | 79.02% |
| Thyroid receptor binding | + | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | + | 0.7158 | 71.58% |
| Aromatase binding | + | 0.6519 | 65.19% |
| PPAR gamma | + | 0.7353 | 73.53% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9075 | 90.75% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.98% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.74% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.44% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.81% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.76% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.65% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.55% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.65% | 94.45% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.98% | 95.51% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.18% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.36% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74951156 |
| LOTUS | LTS0130099 |
| wikiData | Q104201186 |