Brevicompanine G
| Internal ID | e7461183-d6f2-4f22-bbc9-7c7876f64cd3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,4S,7S,9R)-16-acetyl-9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CC(C)C1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1 |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1 |
| InChI | InChI=1S/C23H29N3O3/c1-7-22(5,6)23-12-17-19(28)24-18(13(2)3)20(29)26(17)21(23)25(14(4)27)16-11-9-8-10-15(16)23/h7-11,13,17-18,21H,1,12H2,2-6H3,(H,24,28)/t17-,18-,21-,23+/m0/s1 |
| InChI Key | XDYGPCTYGCERFA-ZVEOBBNSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H29N3O3 |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (1R,4S,7S,9R)-16-acetyl-9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| (1R,4S,7S,9R)-16-acetyl-9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo(7.7.0.02,7.010,15)hexadeca-10,12,14-triene-3,6-dione |
| RefChem:121365 |
| CHEBI:224991 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.4895 | 48.95% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5709 | 57.09% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7964 | 79.64% |
| BSEP inhibitior | + | 0.5545 | 55.45% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5628 | 56.28% |
| CYP3A4 substrate | + | 0.6288 | 62.88% |
| CYP2C9 substrate | - | 0.7453 | 74.53% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | + | 0.5667 | 56.67% |
| CYP2C9 inhibition | - | 0.5148 | 51.48% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8457 | 84.57% |
| CYP1A2 inhibition | - | 0.6281 | 62.81% |
| CYP2C8 inhibition | - | 0.6929 | 69.29% |
| CYP inhibitory promiscuity | - | 0.5894 | 58.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6437 | 64.37% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8430 | 84.30% |
| Nephrotoxicity | - | 0.5805 | 58.05% |
| Acute Oral Toxicity (c) | III | 0.5455 | 54.55% |
| Estrogen receptor binding | + | 0.7248 | 72.48% |
| Androgen receptor binding | + | 0.6353 | 63.53% |
| Thyroid receptor binding | + | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | + | 0.5871 | 58.71% |
| Aromatase binding | - | 0.5162 | 51.62% |
| PPAR gamma | + | 0.6691 | 66.91% |
| Honey bee toxicity | - | 0.8321 | 83.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9486 | 94.86% |
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 | 97.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.63% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.30% | 90.93% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.12% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.05% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.69% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.36% | 96.47% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.29% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.99% | 85.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.55% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.06% | 88.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.96% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.62% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.13% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44203523 |
| LOTUS | LTS0237958 |
| wikiData | Q77624655 |