(+)-Indolactam V
| Internal ID | 6383141f-4da1-4219-959d-e6334bde8659 |
| 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-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22) |
| InChI Key | LUZOFMGZMUZSSK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H23N3O2 |
| Molecular Weight | 301.40 g/mol |
| Exact Mass | 301.17902698 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (+)-INDOLACTAM V |
| BDBM86430 |
| (2S,5S)-5-(hydroxymethyl)-2-isopropyl-1-methyl-4,5,6,8-tetrahydro-1H-[1,4]diazonino[7,6,5-cd]indol-3(2H)-one |
| 132341-58-3 |
| CAS_105000 |
| NSC_105000 |
| SMP2_000017 |
| (10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.0^{4,15]pentadeca-1,4(15),5,7-tetraen-11-one |
| 13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one |
| 5-(Hydroxymethyl)-2-isopropyl-1-methyl-4,5,6,8-tetrahydro-1H-[1,4]diazonino[7,6,5-cd]indol-3(2H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9699 | 96.99% |
| Caco-2 | + | 0.6464 | 64.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5937 | 59.37% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.7480 | 74.80% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5950 | 59.50% |
| P-glycoprotein inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein substrate | + | 0.5698 | 56.98% |
| CYP3A4 substrate | + | 0.5671 | 56.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7177 | 71.77% |
| CYP3A4 inhibition | - | 0.7616 | 76.16% |
| CYP2C9 inhibition | - | 0.7972 | 79.72% |
| CYP2C19 inhibition | - | 0.7923 | 79.23% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.5267 | 52.67% |
| CYP2C8 inhibition | - | 0.9051 | 90.51% |
| CYP inhibitory promiscuity | - | 0.8028 | 80.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6960 | 69.60% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9963 | 99.63% |
| Skin irritation | - | 0.7831 | 78.31% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7558 | 75.58% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8815 | 88.15% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8627 | 86.27% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | - | 0.6261 | 62.61% |
| Androgen receptor binding | - | 0.6331 | 63.31% |
| Thyroid receptor binding | - | 0.5725 | 57.25% |
| Glucocorticoid receptor binding | + | 0.7011 | 70.11% |
| Aromatase binding | - | 0.4949 | 49.49% |
| PPAR gamma | + | 0.5566 | 55.66% |
| Honey bee toxicity | - | 0.8753 | 87.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6045 | 60.45% |
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 | 98.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.74% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.00% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.71% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.92% | 95.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.68% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.86% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.97% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.58% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.20% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.03% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.52% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.38% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.44% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.11% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.90% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.95% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.53% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 1288 |
| LOTUS | LTS0032410 |
| wikiData | Q105157726 |