15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione
| Internal ID | 92e9545b-2277-4c77-a7a1-01d7e267daf4 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione |
| SMILES (Canonical) | CC1CC=CC2C=C(C(C3C2(C(=O)CCC(=O)CC(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)CO |
| SMILES (Isomeric) | CC1CC=CC2C=C(C(C3C2(C(=O)CCC(=O)CC(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)CO |
| InChI | InChI=1S/C32H38N2O4/c1-19-7-6-8-24-15-23(18-35)21(3)30-28(16-22-17-33-27-10-5-4-9-26(22)27)34-31(38)32(24,30)29(37)12-11-25(36)14-20(2)13-19/h4-6,8-10,13,15,17,19,21,24,28,30,33,35H,7,11-12,14,16,18H2,1-3H3,(H,34,38) |
| InChI Key | VFAYVFXEKSOZAD-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.30 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/285f0fc0-85b8-11ee-bc4b-8f10d367ebc8.jpg "2D Structure of 15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.8200 | 82.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7699 | 76.99% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5927 | 59.27% |
| BSEP inhibitior | + | 0.9948 | 99.48% |
| P-glycoprotein inhibitior | + | 0.7735 | 77.35% |
| P-glycoprotein substrate | + | 0.6139 | 61.39% |
| CYP3A4 substrate | + | 0.7102 | 71.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | + | 0.6524 | 65.24% |
| CYP2C9 inhibition | - | 0.8380 | 83.80% |
| CYP2C19 inhibition | - | 0.8363 | 83.63% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7226 | 72.26% |
| CYP2C8 inhibition | + | 0.5695 | 56.95% |
| CYP inhibitory promiscuity | - | 0.5916 | 59.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4986 | 49.86% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9771 | 97.71% |
| Skin irritation | - | 0.7466 | 74.66% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7131 | 71.31% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7530 | 75.30% |
| Acute Oral Toxicity (c) | III | 0.5825 | 58.25% |
| Estrogen receptor binding | + | 0.7560 | 75.60% |
| Androgen receptor binding | + | 0.6306 | 63.06% |
| Thyroid receptor binding | + | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | + | 0.7901 | 79.01% |
| Aromatase binding | + | 0.5796 | 57.96% |
| PPAR gamma | + | 0.7147 | 71.47% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 99.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.75% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.45% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.62% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.08% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.67% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.04% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.86% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.82% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.45% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.91% | 97.64% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.26% | 96.39% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.78% | 89.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.88% | 94.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.68% | 90.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.64% | 94.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.83% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.65% | 86.33% |
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 | 163063261 |
| LOTUS | LTS0200560 |
| wikiData | Q104199302 |