Tomophagusin G
| Internal ID | 891b1236-0654-4136-bab9-9594dd780d1a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(9R,13R,14R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),3-dien-14-yl] acetate |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CC(C3(C2(CCC4=C3CCC5C(=CCC(=O)OC5(C)C)C4)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2C[C@H]([C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=CCC(=O)OC5(C)C)C4)C)C)OC(=O)C |
| InChI | InChI=1S/C32H44O6/c1-18-8-12-26(37-29(18)35)19(2)25-17-27(36-20(3)33)32(7)24-11-10-23-21(9-13-28(34)38-30(23,4)5)16-22(24)14-15-31(25,32)6/h8-9,19,23,25-27H,10-17H2,1-7H3/t19-,23+,25+,26-,27+,31+,32+/m0/s1 |
| InChI Key | GUCLGNSFMGJGGD-LPVBNXFNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H44O6 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL4567468 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.6492 | 64.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8103 | 81.03% |
| OATP2B1 inhibitior | - | 0.7196 | 71.96% |
| OATP1B1 inhibitior | + | 0.8038 | 80.38% |
| OATP1B3 inhibitior | + | 0.8634 | 86.34% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | + | 0.8645 | 86.45% |
| P-glycoprotein substrate | + | 0.5504 | 55.04% |
| CYP3A4 substrate | + | 0.7219 | 72.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.7913 | 79.13% |
| CYP2C9 inhibition | - | 0.8467 | 84.67% |
| CYP2C19 inhibition | - | 0.8993 | 89.93% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | + | 0.5732 | 57.32% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6470 | 64.70% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3853 | 38.53% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7108 | 71.08% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6166 | 61.66% |
| Acute Oral Toxicity (c) | III | 0.6339 | 63.39% |
| Estrogen receptor binding | + | 0.8039 | 80.39% |
| Androgen receptor binding | + | 0.7333 | 73.33% |
| Thyroid receptor binding | + | 0.5438 | 54.38% |
| Glucocorticoid receptor binding | + | 0.8706 | 87.06% |
| Aromatase binding | + | 0.8178 | 81.78% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.6655 | 66.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.79% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.69% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.66% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.79% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.82% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.67% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.25% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.71% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.17% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.06% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.51% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.96% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720870 |
| LOTUS | LTS0246238 |
| wikiData | Q105019999 |