1'-Hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
| Internal ID | 43424210-d54b-4314-abb2-15ec2691ce57 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 1'-hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)27-26)9-5-11-28(24)21(26)32/h6-8,10,17,33H,5,9,11-13H2,1-4H3,(H,27,30) |
| InChI Key | KGCIBVDLLPYXFL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H29N3O5 |
| Molecular Weight | 463.50 g/mol |
| Exact Mass | 463.21072103 g/mol |
| Topological Polar Surface Area (TPSA) | 99.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| ACon0_000546 |
![2D Structure of 1'-Hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d7dccb90-8601-11ee-8322-d9a9d2765cf0.jpg "2D Structure of 1'-Hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9164 | 91.64% |
| Caco-2 | - | 0.7437 | 74.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6397 | 63.97% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8894 | 88.94% |
| P-glycoprotein inhibitior | + | 0.5747 | 57.47% |
| P-glycoprotein substrate | + | 0.6624 | 66.24% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.7409 | 74.09% |
| CYP2C9 inhibition | - | 0.6249 | 62.49% |
| CYP2C19 inhibition | - | 0.5860 | 58.60% |
| CYP2D6 inhibition | - | 0.8190 | 81.90% |
| CYP1A2 inhibition | - | 0.8659 | 86.59% |
| CYP2C8 inhibition | - | 0.6045 | 60.45% |
| CYP inhibitory promiscuity | - | 0.7060 | 70.60% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5232 | 52.32% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8148 | 81.48% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6332 | 63.32% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8031 | 80.31% |
| Acute Oral Toxicity (c) | III | 0.6174 | 61.74% |
| Estrogen receptor binding | + | 0.7170 | 71.70% |
| Androgen receptor binding | + | 0.7505 | 75.05% |
| Thyroid receptor binding | + | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | + | 0.5912 | 59.12% |
| Aromatase binding | + | 0.7157 | 71.57% |
| PPAR gamma | + | 0.6200 | 62.00% |
| Honey bee toxicity | - | 0.8036 | 80.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.46% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.83% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.50% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.72% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.45% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.47% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.34% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.94% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.16% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.63% | 82.69% |
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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| PubChem | 23757092 |
| LOTUS | LTS0115097 |
| wikiData | Q104170257 |