Chaetomadrasin B
| Internal ID | a666de09-1e84-45f8-9bf7-fa56a4c52fbf |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,4R,8R,9S,13R,14S,17R,18S)-6,14-dihydroxy-18-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-7,9,15,16-tetramethyl-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11,15-triene-2,5,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N2O7/c1-14-8-7-10-20-26(36)16(3)15(2)25-22(13-31(41)19-9-5-6-11-21(19)33-29(31)39)34-30(40)32(20,25)23(35)12-18-24(14)17(4)27(37)28(18)38/h5-7,9-11,14,18,20,22,24-26,36-37,41H,8,12-13H2,1-4H3,(H,33,39)(H,34,40)/t14-,18+,20-,22-,24-,25-,26+,31+,32+/m0/s1 |
| InChI Key | AWCUWQLWAVHFHH-VZPCDREDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H36N2O7 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.25225149 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9513 | 95.13% |
| Caco-2 | - | 0.8270 | 82.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5709 | 57.09% |
| OATP2B1 inhibitior | - | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.6184 | 61.84% |
| P-glycoprotein substrate | + | 0.6624 | 66.24% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.9501 | 95.01% |
| CYP2C9 inhibition | - | 0.7932 | 79.32% |
| CYP2C19 inhibition | - | 0.7975 | 79.75% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.8764 | 87.64% |
| CYP2C8 inhibition | + | 0.6316 | 63.16% |
| CYP inhibitory promiscuity | - | 0.6357 | 63.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4855 | 48.55% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5214 | 52.14% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6913 | 69.13% |
| Acute Oral Toxicity (c) | III | 0.4560 | 45.60% |
| Estrogen receptor binding | + | 0.8431 | 84.31% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | + | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | + | 0.7880 | 78.80% |
| Aromatase binding | + | 0.6551 | 65.51% |
| PPAR gamma | + | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.7926 | 79.26% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9077 | 90.77% |
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 | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.99% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.13% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.74% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.85% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.00% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.40% | 94.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.06% | 96.39% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.88% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.33% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682645 |
| LOTUS | LTS0040771 |
| wikiData | Q104919953 |