3-Hydroxy-27-methylspiro[10,13,17,25,27-pentazaheptacyclo[13.10.2.13,10.04,9.016,25.018,23.013,28]octacosa-4,6,8,16,18,20,22-heptaene-12,1'-cyclopropane]-11,24,26-trione
| Internal ID | f5c64932-cef1-4f5f-b667-c634bae59f62 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-hydroxy-27-methylspiro[10,13,17,25,27-pentazaheptacyclo[13.10.2.13,10.04,9.016,25.018,23.013,28]octacosa-4,6,8,16,18,20,22-heptaene-12,1'-cyclopropane]-11,24,26-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H23N5O4/c1-28-19-13-29-23-26(35,15-7-3-5-9-17(15)31(23)24(34)25(29)10-11-25)12-18(22(28)33)30-20(19)27-16-8-4-2-6-14(16)21(30)32/h2-9,18-19,23,35H,10-13H2,1H3 |
| InChI Key | GKRURBWFDHPOHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H23N5O4 |
| Molecular Weight | 469.50 g/mol |
| Exact Mass | 469.17500423 g/mol |
| Topological Polar Surface Area (TPSA) | 96.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-27-methylspiro[10,13,17,25,27-pentazaheptacyclo[13.10.2.13,10.04,9.016,25.018,23.013,28]octacosa-4,6,8,16,18,20,22-heptaene-12,1'-cyclopropane]-11,24,26-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2f9911e0-855d-11ee-b000-61a708da3a34.jpg "2D Structure of 3-Hydroxy-27-methylspiro[10,13,17,25,27-pentazaheptacyclo[13.10.2.13,10.04,9.016,25.018,23.013,28]octacosa-4,6,8,16,18,20,22-heptaene-12,1'-cyclopropane]-11,24,26-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.7570 | 75.70% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7010 | 70.10% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8964 | 89.64% |
| P-glycoprotein inhibitior | + | 0.7909 | 79.09% |
| P-glycoprotein substrate | - | 0.5071 | 50.71% |
| CYP3A4 substrate | + | 0.7009 | 70.09% |
| CYP2C9 substrate | - | 0.6040 | 60.40% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.7706 | 77.06% |
| CYP2C9 inhibition | - | 0.6472 | 64.72% |
| CYP2C19 inhibition | - | 0.7139 | 71.39% |
| CYP2D6 inhibition | - | 0.8594 | 85.94% |
| CYP1A2 inhibition | - | 0.6674 | 66.74% |
| CYP2C8 inhibition | - | 0.5900 | 59.00% |
| CYP inhibitory promiscuity | - | 0.8249 | 82.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6102 | 61.02% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5111 | 51.11% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6067 | 60.67% |
| Estrogen receptor binding | + | 0.7362 | 73.62% |
| Androgen receptor binding | + | 0.7641 | 76.41% |
| Thyroid receptor binding | + | 0.6041 | 60.41% |
| Glucocorticoid receptor binding | + | 0.6722 | 67.22% |
| Aromatase binding | + | 0.5671 | 56.71% |
| PPAR gamma | + | 0.6224 | 62.24% |
| Honey bee toxicity | - | 0.8767 | 87.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7514 | 75.14% |
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 | 97.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.53% | 99.23% |
| CHEMBL204 | P00734 | Thrombin | 93.99% | 96.01% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.86% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.79% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.73% | 93.99% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 88.31% | 87.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.07% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.87% | 96.25% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.87% | 98.46% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.30% | 92.98% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.54% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.13% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.74% | 96.39% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.28% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78129953 |
| LOTUS | LTS0172120 |
| wikiData | Q104167256 |