(1S,12R,14S)-13-methyl-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.01,12.02,10.04,8.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol
| Internal ID | f8c51cc9-3dfe-4113-a06b-0f3e6e593fde |
| Taxonomy | Organoheterocyclic compounds > Benzazepines |
| IUPAC Name | (1S,12R,14S)-13-methyl-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.01,12.02,10.04,8.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17NO6/c1-21-18-16(22)10-4-13-14(25-7-24-13)5-11(10)20(18)6-9-2-3-12-17(26-8-23-12)15(9)19(21)27-20/h2-5,16,18-19,22H,6-8H2,1H3/t16?,18-,19+,20+/m1/s1 |
| InChI Key | VOWFDBNJQRRZQO-BTSWOQPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H17NO6 |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 367.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,12R,14S)-13-methyl-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.01,12.02,10.04,8.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/70624c40-87df-11ee-8e74-31310b060e9c.jpg "2D Structure of (1S,12R,14S)-13-methyl-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.01,12.02,10.04,8.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6990 | 69.90% |
| Caco-2 | + | 0.6101 | 61.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4786 | 47.86% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7637 | 76.37% |
| P-glycoprotein inhibitior | - | 0.4925 | 49.25% |
| P-glycoprotein substrate | - | 0.6933 | 69.33% |
| CYP3A4 substrate | + | 0.6008 | 60.08% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3826 | 38.26% |
| CYP3A4 inhibition | - | 0.6800 | 68.00% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | + | 0.5131 | 51.31% |
| CYP2D6 inhibition | - | 0.6730 | 67.30% |
| CYP1A2 inhibition | - | 0.5952 | 59.52% |
| CYP2C8 inhibition | - | 0.8542 | 85.42% |
| CYP inhibitory promiscuity | - | 0.6694 | 66.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4936 | 49.36% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9580 | 95.80% |
| Skin irritation | - | 0.7954 | 79.54% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5175 | 51.75% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8473 | 84.73% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7193 | 71.93% |
| Acute Oral Toxicity (c) | III | 0.6267 | 62.67% |
| Estrogen receptor binding | + | 0.7301 | 73.01% |
| Androgen receptor binding | + | 0.7961 | 79.61% |
| Thyroid receptor binding | + | 0.5827 | 58.27% |
| Glucocorticoid receptor binding | + | 0.7387 | 73.87% |
| Aromatase binding | + | 0.5578 | 55.78% |
| PPAR gamma | + | 0.8298 | 82.98% |
| Honey bee toxicity | - | 0.8384 | 83.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6791 | 67.91% |
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 | 98.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.87% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.13% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.23% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.76% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.74% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.56% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.75% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.42% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.70% | 90.71% |
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 | 100981656 |
| LOTUS | LTS0140270 |
| wikiData | Q105290477 |