Terreustoxin F
| Internal ID | e456b7f6-50bd-42aa-a1cf-5a846f250a3d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl (3S,4aR,4bS,5S,6aS,10aS,10bS,12aR)-5-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydronaphtho[2,1-f]isochromene-4a-carboxylate |
| SMILES (Canonical) | CC1C(=O)C2(C3(C(CC(=C)C2(C(=O)O1)C)C4(CCC(=O)C(C4C(=O)C3O)(C)C)C)C)C(=O)OC |
| SMILES (Isomeric) | C[C@H]1C(=O)[C@]2([C@@]3([C@@H](CC(=C)[C@]2(C(=O)O1)C)[C@@]4(CCC(=O)C([C@H]4C(=O)[C@H]3O)(C)C)C)C)C(=O)OC |
| InChI | InChI=1S/C26H34O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(21(32)33-8)18(29)13(2)34-20(31)24(12,26)6/h13-14,17,19,30H,1,9-11H2,2-8H3/t13-,14-,17+,19+,23-,24-,25+,26-/m0/s1 |
| InChI Key | DTCVESNFTXDLOC-IIWCYKIJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H34O8 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Methyl (1S,2R,4S,7R,10S,11S,16S,18S)-18-hydroxy-1,4,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-5-oxatetracyclo(8.8.0.0,.0,)octadecane-2-carboxylic acid |
| Methyl (1S,2R,4S,7R,10S,11S,16S,18S)-18-hydroxy-1,4,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-5-oxatetracyclo[8.8.0.0,.0,]octadecane-2-carboxylic acid |
| methyl (3S,4aR,4bS,5S,6aS,10aS,10bS,12aR)-5-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydronaphtho(2,1-f)isochromene-4a-carboxylate |
| methyl (3S,4aR,4bS,5S,6aS,10aS,10bS,12aR)-5-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydronaphtho[2,1-f]isochromene-4a-carboxylate |
| RefChem:188139 |
| CHEBI:227707 |
| methyl (3S,4aR,4bS,5S,6aS,10aS,10bS,12aR)-5-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydronaphtho[2,1-]isochromene-4a-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9442 | 94.42% |
| Caco-2 | - | 0.6364 | 63.64% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7491 | 74.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.8445 | 84.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7877 | 78.77% |
| P-glycoprotein inhibitior | + | 0.6648 | 66.48% |
| P-glycoprotein substrate | - | 0.6411 | 64.11% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.5751 | 57.51% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.7939 | 79.39% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.5598 | 55.98% |
| CYP2C8 inhibition | - | 0.6147 | 61.47% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6941 | 69.41% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8453 | 84.53% |
| Skin irritation | - | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5171 | 51.71% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5565 | 55.65% |
| skin sensitisation | - | 0.7636 | 76.36% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6002 | 60.02% |
| Acute Oral Toxicity (c) | III | 0.5926 | 59.26% |
| Estrogen receptor binding | + | 0.6445 | 64.45% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.6567 | 65.67% |
| Glucocorticoid receptor binding | + | 0.7158 | 71.58% |
| Aromatase binding | + | 0.7073 | 70.73% |
| PPAR gamma | + | 0.5921 | 59.21% |
| Honey bee toxicity | - | 0.7326 | 73.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 92.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.56% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.06% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.70% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.80% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 84.69% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.14% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.09% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.96% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.03% | 97.33% |
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 | 146682418 |
| LOTUS | LTS0001118 |
| wikiData | Q104988203 |