3,4,9-Trihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione
| Internal ID | 4ffc56a1-abb0-4272-8818-a10ae40be73e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3,4,9-trihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H33N3O7/c1-15(2)9-12-28-19-14-17(37-5)7-8-18(19)26(23(28)33)20(13-16(3)4)30-22(32)25(35)10-6-11-29(25)24(34)27(30,36)21(26)31/h7-9,13-14,20-21,31,35-36H,6,10-12H2,1-5H3 |
| InChI Key | SRMXTHVXRZJIAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H33N3O7 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.23185040 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,4,9-Trihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione](https://plantaedb.com/storage/docs/compounds/2023/11/1e32ed70-8685-11ee-b18d-4d97d772ae6b.jpg "2D Structure of 3,4,9-Trihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8869 | 88.69% |
| Caco-2 | - | 0.6207 | 62.07% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6337 | 63.37% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8963 | 89.63% |
| P-glycoprotein inhibitior | + | 0.6433 | 64.33% |
| P-glycoprotein substrate | + | 0.6329 | 63.29% |
| CYP3A4 substrate | + | 0.6713 | 67.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7423 | 74.23% |
| CYP3A4 inhibition | - | 0.8746 | 87.46% |
| CYP2C9 inhibition | - | 0.8514 | 85.14% |
| CYP2C19 inhibition | - | 0.8483 | 84.83% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.8656 | 86.56% |
| CYP2C8 inhibition | - | 0.5715 | 57.15% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5508 | 55.08% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.7626 | 76.26% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3723 | 37.23% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5253 | 52.53% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6904 | 69.04% |
| Acute Oral Toxicity (c) | III | 0.6654 | 66.54% |
| Estrogen receptor binding | + | 0.7399 | 73.99% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.6093 | 60.93% |
| Glucocorticoid receptor binding | + | 0.6465 | 64.65% |
| Aromatase binding | + | 0.7206 | 72.06% |
| PPAR gamma | + | 0.6861 | 68.61% |
| Honey bee toxicity | - | 0.7039 | 70.39% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9002 | 90.02% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.46% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.12% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.28% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.16% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.80% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.56% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.93% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.25% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.15% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.12% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.59% | 98.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.58% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.90% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.66% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.34% | 90.71% |
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 | 163005172 |
| LOTUS | LTS0039894 |
| wikiData | Q104197576 |