(2R,3R,4S,7R,8S,12R,15S)-4,7,8,16,16-pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-one
| Internal ID | 28f6fdbc-f44b-4cf0-978b-1f50fdac9357 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2R,3R,4S,7R,8S,12R,15S)-4,7,8,16,16-pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO/c1-16-11-13-27(5)17(2)9-10-22(30)28(27)14-12-20-24(25(16)28)18-15-29-21-8-6-7-19(23(18)21)26(20,3)4/h6-8,15-17,20,24-25,29H,9-14H2,1-5H3/t16-,17-,20-,24+,25+,27+,28+/m0/s1 |
| InChI Key | FDTRWEJDZJUQIO-KNAQAKRXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37NO |
| Molecular Weight | 403.60 g/mol |
| Exact Mass | 403.287514804 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,7R,8S,12R,15S)-4,7,8,16,16-pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/c9f1d2e0-872c-11ee-bcd7-db4d56c25a7a.jpg "2D Structure of (2R,3R,4S,7R,8S,12R,15S)-4,7,8,16,16-pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7035 | 70.35% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5324 | 53.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | + | 0.6961 | 69.61% |
| P-glycoprotein substrate | - | 0.5942 | 59.42% |
| CYP3A4 substrate | + | 0.7101 | 71.01% |
| CYP2C9 substrate | - | 0.5754 | 57.54% |
| CYP2D6 substrate | - | 0.7317 | 73.17% |
| CYP3A4 inhibition | - | 0.5618 | 56.18% |
| CYP2C9 inhibition | - | 0.7638 | 76.38% |
| CYP2C19 inhibition | + | 0.6229 | 62.29% |
| CYP2D6 inhibition | - | 0.8645 | 86.45% |
| CYP1A2 inhibition | - | 0.5847 | 58.47% |
| CYP2C8 inhibition | + | 0.6675 | 66.75% |
| CYP inhibitory promiscuity | - | 0.6051 | 60.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | - | 0.6617 | 66.17% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9085 | 90.85% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5084 | 50.84% |
| skin sensitisation | - | 0.6568 | 65.68% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7487 | 74.87% |
| Acute Oral Toxicity (c) | III | 0.6505 | 65.05% |
| Estrogen receptor binding | + | 0.6808 | 68.08% |
| Androgen receptor binding | + | 0.7862 | 78.62% |
| Thyroid receptor binding | + | 0.7180 | 71.80% |
| Glucocorticoid receptor binding | + | 0.7125 | 71.25% |
| Aromatase binding | + | 0.6813 | 68.13% |
| PPAR gamma | - | 0.6159 | 61.59% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.09% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.84% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.33% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.24% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.13% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.67% | 88.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.62% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.55% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.97% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.83% | 85.30% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.32% | 95.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.61% | 95.51% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.44% | 93.03% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.16% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.99% | 85.14% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.47% | 81.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.46% | 80.96% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.39% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.64% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101798672 |
| LOTUS | LTS0214231 |
| wikiData | Q104993794 |