2-[(11S,15S)-8-bromo-12-methyl-15-(3-methylbut-2-enyl)-3-oxa-10,12-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,4,6,8-tetraen-4-yl]propan-2-ol
| Internal ID | 958827ec-8fac-4741-b8f7-9442b64280f3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 2-[(11S,15S)-8-bromo-12-methyl-15-(3-methylbut-2-enyl)-3-oxa-10,12-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,4,6,8-tetraen-4-yl]propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27BrN2O2/c1-12(2)6-7-21-8-9-24(5)19(21)23-17-14(22)10-13-11-15(20(3,4)25)26-18(13)16(17)21/h6,10-11,19,23,25H,7-9H2,1-5H3/t19-,21-/m0/s1 |
| InChI Key | QVSZPENHGLTTAS-FPOVZHCZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27BrN2O2 |
| Molecular Weight | 419.40 g/mol |
| Exact Mass | 418.12559 g/mol |
| Topological Polar Surface Area (TPSA) | 48.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(11S,15S)-8-bromo-12-methyl-15-(3-methylbut-2-enyl)-3-oxa-10,12-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,4,6,8-tetraen-4-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/44382880-8251-11ee-8699-2d5a2e84e42f.jpg "2D Structure of 2-[(11S,15S)-8-bromo-12-methyl-15-(3-methylbut-2-enyl)-3-oxa-10,12-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,4,6,8-tetraen-4-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.7413 | 74.13% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3946 | 39.46% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6665 | 66.65% |
| P-glycoprotein inhibitior | - | 0.6312 | 63.12% |
| P-glycoprotein substrate | + | 0.6673 | 66.73% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | + | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.7662 | 76.62% |
| CYP3A4 inhibition | - | 0.8746 | 87.46% |
| CYP2C9 inhibition | - | 0.6884 | 68.84% |
| CYP2C19 inhibition | - | 0.5993 | 59.93% |
| CYP2D6 inhibition | - | 0.6554 | 65.54% |
| CYP1A2 inhibition | - | 0.6237 | 62.37% |
| CYP2C8 inhibition | - | 0.7177 | 71.77% |
| CYP inhibitory promiscuity | - | 0.6268 | 62.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7845 | 78.45% |
| Carcinogenicity (trinary) | Non-required | 0.6032 | 60.32% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7638 | 76.38% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6645 | 66.45% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5701 | 57.01% |
| skin sensitisation | - | 0.8141 | 81.41% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8619 | 86.19% |
| Acute Oral Toxicity (c) | III | 0.5856 | 58.56% |
| Estrogen receptor binding | + | 0.5753 | 57.53% |
| Androgen receptor binding | + | 0.7425 | 74.25% |
| Thyroid receptor binding | + | 0.7902 | 79.02% |
| Glucocorticoid receptor binding | + | 0.7268 | 72.68% |
| Aromatase binding | + | 0.6062 | 60.62% |
| PPAR gamma | + | 0.8109 | 81.09% |
| Honey bee toxicity | - | 0.8504 | 85.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 96.13% | 89.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.47% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 94.88% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 94.49% | 93.04% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.46% | 96.39% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.11% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.91% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.92% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.37% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.24% | 97.50% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 87.15% | 98.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.99% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.17% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.00% | 86.33% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.76% | 85.83% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.75% | 93.40% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.67% | 91.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.47% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.29% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
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 | 44557776 |
| LOTUS | LTS0165077 |
| wikiData | Q105228893 |