(1S,4E,6R,10R,12E,14R,15S,17S,18R,19S)-6,15-dihydroxy-19-[(2-hydroxyphenyl)methyl]-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
| Internal ID | a7fd2ac6-9e46-4b0d-ad4e-32044e5e3b87 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,4E,6R,10R,12E,14R,15S,17S,18R,19S)-6,15-dihydroxy-19-[(2-hydroxyphenyl)methyl]-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H37NO6/c1-17-8-6-11-21(31)14-15-25(33)36-29-22(12-7-9-17)27(34)19(3)18(2)26(29)23(30-28(29)35)16-20-10-4-5-13-24(20)32/h4-5,7,10,12-15,17-18,21-23,26-27,31-32,34H,3,6,8-9,11,16H2,1-2H3,(H,30,35)/b12-7+,15-14+/t17-,18-,21-,22-,23+,26-,27-,29-/m1/s1 |
| InChI Key | MCTQEULMNSKBJK-SSNIERATSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H37NO6 |
| Molecular Weight | 495.60 g/mol |
| Exact Mass | 495.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,4E,6R,10R,12E,14R,15S,17S,18R,19S)-6,15-dihydroxy-19-[(2-hydroxyphenyl)methyl]-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8d3fc040-865b-11ee-b1ac-4f0b2ea37b6a.jpg "2D Structure of (1S,4E,6R,10R,12E,14R,15S,17S,18R,19S)-6,15-dihydroxy-19-[(2-hydroxyphenyl)methyl]-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6697 | 66.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8071 | 80.71% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.7529 | 75.29% |
| P-glycoprotein inhibitior | - | 0.7130 | 71.30% |
| P-glycoprotein substrate | + | 0.6532 | 65.32% |
| CYP3A4 substrate | + | 0.6862 | 68.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.7594 | 75.94% |
| CYP2C9 inhibition | - | 0.7959 | 79.59% |
| CYP2C19 inhibition | - | 0.7230 | 72.30% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.7434 | 74.34% |
| CYP2C8 inhibition | + | 0.6448 | 64.48% |
| CYP inhibitory promiscuity | - | 0.6327 | 63.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4579 | 45.79% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | - | 0.7258 | 72.58% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6588 | 65.88% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6460 | 64.60% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5918 | 59.18% |
| Acute Oral Toxicity (c) | III | 0.4777 | 47.77% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.6719 | 67.19% |
| Thyroid receptor binding | - | 0.4890 | 48.90% |
| Glucocorticoid receptor binding | + | 0.7899 | 78.99% |
| Aromatase binding | + | 0.5977 | 59.77% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.7684 | 76.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.59% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.87% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.98% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.01% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.56% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.12% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.25% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.82% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.03% | 92.88% |
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 | 643700 |
| LOTUS | LTS0105214 |
| wikiData | Q105161438 |