Armochaeglobine B
| Internal ID | 96eb2bc8-d8ca-44d9-a019-a81f931a39c9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1R,4R,5S,6E,8S,10E,12R,13S,15R,16S,17R,18S)-5-hydroxy-18-(1H-indol-3-ylmethyl)-4-(1-methoxyethenyl)-6,8,15,16-tetramethyl-14-oxa-19-azatetracyclo[10.8.0.01,17.013,15]icosa-6,10-diene-2,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H42N2O5/c1-18-10-9-12-25-31-33(5,41-31)20(3)29-27(15-22-17-35-26-13-8-7-11-23(22)26)36-32(39)34(25,29)28(37)16-24(21(4)40-6)30(38)19(2)14-18/h7-9,11-14,17-18,20,24-25,27,29-31,35,38H,4,10,15-16H2,1-3,5-6H3,(H,36,39)/b12-9+,19-14+/t18-,20-,24-,25-,27-,29-,30+,31-,33+,34+/m0/s1 |
| InChI Key | PSWPDXORNKHAFN-CNDBIANFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H42N2O5 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.30937244 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.7836 | 78.36% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4518 | 45.18% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9917 | 99.17% |
| P-glycoprotein inhibitior | + | 0.7877 | 78.77% |
| P-glycoprotein substrate | + | 0.7401 | 74.01% |
| CYP3A4 substrate | + | 0.7352 | 73.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | + | 0.5855 | 58.55% |
| CYP2C9 inhibition | - | 0.6872 | 68.72% |
| CYP2C19 inhibition | - | 0.6669 | 66.69% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.7829 | 78.29% |
| CYP2C8 inhibition | + | 0.7706 | 77.06% |
| CYP inhibitory promiscuity | + | 0.6610 | 66.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4176 | 41.76% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6905 | 69.05% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8426 | 84.26% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | II | 0.4973 | 49.73% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.6606 | 66.06% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.8114 | 81.14% |
| Aromatase binding | + | 0.6350 | 63.50% |
| PPAR gamma | + | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.6014 | 60.14% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5418 | 54.18% |
| Fish aquatic toxicity | + | 0.9134 | 91.34% |
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 | 99.81% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.42% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.13% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.29% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.98% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.51% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.32% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.16% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.78% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.65% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.05% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.70% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.32% | 96.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.14% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.99% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.53% | 96.90% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.07% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 81.13% | 89.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.18% | 94.75% |
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 | 139587335 |
| LOTUS | LTS0033920 |
| wikiData | Q77563549 |