19-O-Acetylchaetoglobosin A
| Internal ID | e7888b36-f1c0-4cd5-8ff5-1ffdf8f02ce1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | [(1R,3E,6R,7E,9S,11E,13R,16R,17S,18R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-2,5,21-trioxo-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-trien-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H38N2O6/c1-18-9-8-11-24-31-33(5,42-31)20(3)29-26(16-22-17-35-25-12-7-6-10-23(22)25)36-32(40)34(24,29)28(39)14-13-27(38)30(19(2)15-18)41-21(4)37/h6-8,10-15,17-18,20,24,26,29-31,35H,9,16H2,1-5H3,(H,36,40)/b11-8+,14-13+,19-15+/t18-,20-,24-,26-,29-,30+,31?,33+,34+/m0/s1 |
| InChI Key | AZLAYOMQTNEYFJ-JUDRFADKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H38N2O6 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:68729 |
| Q27137148 |
| (1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16bR)-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-8,11,12-trioxo-4,7,8,11,12,13,14,14a,15,15a,16a,16b-dodecahydro-3H-cyclotrideca[d]oxireno[f]isoindol-7-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.8228 | 82.28% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4253 | 42.53% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9918 | 99.18% |
| P-glycoprotein inhibitior | + | 0.8860 | 88.60% |
| P-glycoprotein substrate | + | 0.7451 | 74.51% |
| CYP3A4 substrate | + | 0.7406 | 74.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | + | 0.5725 | 57.25% |
| CYP2C9 inhibition | - | 0.6472 | 64.72% |
| CYP2C19 inhibition | - | 0.6078 | 60.78% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | - | 0.7408 | 74.08% |
| CYP2C8 inhibition | + | 0.7721 | 77.21% |
| CYP inhibitory promiscuity | + | 0.9142 | 91.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4453 | 44.53% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7952 | 79.52% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4526 | 45.26% |
| Acute Oral Toxicity (c) | II | 0.5352 | 53.52% |
| Estrogen receptor binding | + | 0.7609 | 76.09% |
| Androgen receptor binding | + | 0.6813 | 68.13% |
| Thyroid receptor binding | + | 0.6862 | 68.62% |
| Glucocorticoid receptor binding | + | 0.7905 | 79.05% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.7526 | 75.26% |
| Honey bee toxicity | - | 0.6350 | 63.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5253 | 52.53% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 99.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.07% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.68% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.64% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.00% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.67% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.29% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.26% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.76% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.62% | 97.79% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.40% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.08% | 94.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.33% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.18% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.51% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.63% | 95.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.29% | 96.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.16% | 96.77% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.57% | 97.64% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.12% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
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 | 72193634 |
| LOTUS | LTS0097856 |
| wikiData | Q27137148 |