Trimethyl 4,13-dimethyl-5,13-bis(trimethylsilyloxy)tetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
| Internal ID | 87fb0c2f-8a17-4aef-9679-1652adff5f51 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins |
| IUPAC Name | trimethyl 4,13-dimethyl-5,13-bis(trimethylsilyloxy)tetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O8Si2/c1-26(37-39(9,10)11)17-28-16-18(26)12-13-19(28)29(25(32)35-5)15-14-20(36-38(6,7)8)27(2,24(31)34-4)22(29)21(28)23(30)33-3/h18-22H,12-17H2,1-11H3 |
| InChI Key | WKDQMFWJXLOQRE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O8Si2 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.30442162 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Trimethyl 4,13-dimethyl-5,13-bis(trimethylsilyloxy)tetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/47798e90-81f9-11ee-b622-2f18b83126d4.jpg "2D Structure of Trimethyl 4,13-dimethyl-5,13-bis(trimethylsilyloxy)tetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9275 | 92.75% |
| Caco-2 | - | 0.5914 | 59.14% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5923 | 59.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.7150 | 71.50% |
| P-glycoprotein substrate | - | 0.5152 | 51.52% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | - | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.7809 | 78.09% |
| CYP2C9 inhibition | - | 0.7441 | 74.41% |
| CYP2C19 inhibition | - | 0.7987 | 79.87% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.7406 | 74.06% |
| CYP2C8 inhibition | + | 0.5876 | 58.76% |
| CYP inhibitory promiscuity | - | 0.9770 | 97.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8520 | 85.20% |
| Carcinogenicity (trinary) | Non-required | 0.6294 | 62.94% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | - | 0.8679 | 86.79% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6500 | 65.00% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5699 | 56.99% |
| Acute Oral Toxicity (c) | III | 0.4817 | 48.17% |
| Estrogen receptor binding | + | 0.7824 | 78.24% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | + | 0.6372 | 63.72% |
| Glucocorticoid receptor binding | + | 0.6681 | 66.81% |
| Aromatase binding | + | 0.6817 | 68.17% |
| PPAR gamma | + | 0.6243 | 62.43% |
| Honey bee toxicity | - | 0.7755 | 77.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.13% | 96.38% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 94.14% | 97.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.85% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.63% | 94.45% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.24% | 96.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.18% | 95.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.55% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.24% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.13% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.39% | 89.63% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.06% | 96.21% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.81% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.77% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.43% | 99.17% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.37% | 98.99% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.56% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 529688 |
| LOTUS | LTS0223615 |
| wikiData | Q105307256 |