3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-(1,1-dimethyl-2-propenyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)-(9ci)
| Internal ID | b53f0012-e697-40b6-a925-4975e4c36823 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | 13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one |
| SMILES (Canonical) | CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(C)C=C)CO |
| SMILES (Isomeric) | CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(C)C=C)CO |
| InChI | InChI=1S/C22H31N3O2/c1-7-22(4,5)16-8-9-17-18-14(11-23-19(16)18)10-15(12-26)24-21(27)20(13(2)3)25(17)6/h7-9,11,13,15,20,23,26H,1,10,12H2,2-6H3,(H,24,27) |
| InChI Key | JPJWIAYMFHOJRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31N3O2 |
| Molecular Weight | 369.50 g/mol |
| Exact Mass | 369.24162724 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-(1,1-dimethyl-2-propenyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)-(9ci)](https://plantaedb.com/storage/docs/compounds/2023/11/75a4ec80-865c-11ee-8e58-ebe60bad4751.jpg "2D Structure of 3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-(1,1-dimethyl-2-propenyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)-(9ci)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9597 | 95.97% |
| Caco-2 | + | 0.6324 | 63.24% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5190 | 51.90% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8245 | 82.45% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5143 | 51.43% |
| P-glycoprotein inhibitior | - | 0.7028 | 70.28% |
| P-glycoprotein substrate | + | 0.6057 | 60.57% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7616 | 76.16% |
| CYP3A4 inhibition | - | 0.5895 | 58.95% |
| CYP2C9 inhibition | - | 0.7277 | 72.77% |
| CYP2C19 inhibition | - | 0.7018 | 70.18% |
| CYP2D6 inhibition | - | 0.8357 | 83.57% |
| CYP1A2 inhibition | - | 0.6003 | 60.03% |
| CYP2C8 inhibition | - | 0.7479 | 74.79% |
| CYP inhibitory promiscuity | - | 0.6711 | 67.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6513 | 65.13% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9876 | 98.76% |
| Skin irritation | - | 0.7720 | 77.20% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8000 | 80.00% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5478 | 54.78% |
| skin sensitisation | - | 0.8483 | 84.83% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8953 | 89.53% |
| Acute Oral Toxicity (c) | III | 0.5672 | 56.72% |
| Estrogen receptor binding | - | 0.5656 | 56.56% |
| Androgen receptor binding | + | 0.5248 | 52.48% |
| Thyroid receptor binding | + | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | + | 0.5723 | 57.23% |
| Aromatase binding | + | 0.5572 | 55.72% |
| PPAR gamma | + | 0.6241 | 62.41% |
| Honey bee toxicity | - | 0.7325 | 73.25% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7823 | 78.23% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.75% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.56% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.67% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.99% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.77% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.26% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.14% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.71% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.52% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.28% | 89.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.50% | 91.03% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.23% | 80.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.16% | 95.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.59% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.61% | 95.56% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 83.38% | 81.58% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.93% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.98% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.23% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.74% | 85.83% |
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 | 14239573 |
| LOTUS | LTS0237099 |
| wikiData | Q104169757 |