Tytbbvihcphnmb-suldoprksa-
| Internal ID | b5ad77ba-b44c-45c8-a32f-2b151105d4b7 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29-30,33,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1 |
| InChI Key | TYTBBVIHCPHNMB-SULDOPRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H38N2O4 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.28315770 g/mol |
| Topological Polar Surface Area (TPSA) | 99.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| InChI=1/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29-30,33,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,20-14+/t18-,21+,23-,26-,29-,30+,32+/ |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.7808 | 78.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5866 | 58.66% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6843 | 68.43% |
| BSEP inhibitior | + | 0.9931 | 99.31% |
| P-glycoprotein inhibitior | + | 0.8218 | 82.18% |
| P-glycoprotein substrate | + | 0.6432 | 64.32% |
| CYP3A4 substrate | + | 0.7070 | 70.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.6544 | 65.44% |
| CYP2C9 inhibition | - | 0.7447 | 74.47% |
| CYP2C19 inhibition | - | 0.7342 | 73.42% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.7820 | 78.20% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | + | 0.6013 | 60.13% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4044 | 40.44% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8659 | 86.59% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7156 | 71.56% |
| Acute Oral Toxicity (c) | III | 0.3804 | 38.04% |
| Estrogen receptor binding | + | 0.8555 | 85.55% |
| Androgen receptor binding | + | 0.6444 | 64.44% |
| Thyroid receptor binding | + | 0.6632 | 66.32% |
| Glucocorticoid receptor binding | + | 0.8356 | 83.56% |
| Aromatase binding | + | 0.6065 | 60.65% |
| PPAR gamma | + | 0.7181 | 71.81% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7889 | 78.89% |
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 | 99.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.72% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.82% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.17% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.55% | 88.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.36% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.31% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.00% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.34% | 98.59% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.03% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.40% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.18% | 97.79% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.56% | 96.39% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.75% | 89.63% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.95% | 90.08% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.91% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.30% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10481602 |
| LOTUS | LTS0252620 |
| wikiData | Q105267716 |