terretonin E
| Internal ID | c892cbde-ef13-438e-b0a4-a21a699b77ec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate |
| SMILES (Canonical) | CC1C(=O)C2(C(=C)CC3C4(C(CC(=O)C(C4=C(C(=O)C3(C2(C(=O)O1)C(=O)OC)C)O)(C)C)O)C)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@]2(C(=C)C[C@@H]3[C@]4([C@H](CC(=O)C(C4=C(C(=O)[C@]3([C@@]2(C(=O)O1)C(=O)OC)C)O)(C)C)O)C)C |
| InChI | InChI=1S/C26H32O9/c1-11-9-13-23(5)15(28)10-14(27)22(3,4)17(23)16(29)19(31)25(13,7)26(20(32)34-8)21(33)35-12(2)18(30)24(11,26)6/h12-13,15,28-29H,1,9-10H2,2-8H3/t12-,13-,15+,23+,24-,25+,26-/m1/s1 |
| InChI Key | DXIRTOQNEFGTAD-CRPRLYOESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H32O9 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho(1,2-h)isochromene-4a-carboxylate |
| methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate |
| RefChem:188110 |
| 1154577-46-4 |
| methyl (2R,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho(1,2-h)isochromene-4a-carboxylate |
| CHEMBL558895 |
| CHEBI:208759 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.6688 | 66.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7209 | 72.09% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8058 | 80.58% |
| P-glycoprotein inhibitior | + | 0.5844 | 58.44% |
| P-glycoprotein substrate | - | 0.6520 | 65.20% |
| CYP3A4 substrate | + | 0.6699 | 66.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8915 | 89.15% |
| CYP3A4 inhibition | - | 0.7450 | 74.50% |
| CYP2C9 inhibition | - | 0.9136 | 91.36% |
| CYP2C19 inhibition | - | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.8725 | 87.25% |
| CYP1A2 inhibition | - | 0.8324 | 83.24% |
| CYP2C8 inhibition | + | 0.4862 | 48.62% |
| CYP inhibitory promiscuity | - | 0.9223 | 92.23% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5670 | 56.70% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8514 | 85.14% |
| Skin irritation | - | 0.5944 | 59.44% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5664 | 56.64% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5690 | 56.90% |
| skin sensitisation | - | 0.7378 | 73.78% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8057 | 80.57% |
| Acute Oral Toxicity (c) | III | 0.4510 | 45.10% |
| Estrogen receptor binding | + | 0.6381 | 63.81% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.6374 | 63.74% |
| Glucocorticoid receptor binding | + | 0.6853 | 68.53% |
| Aromatase binding | + | 0.6823 | 68.23% |
| PPAR gamma | + | 0.6553 | 65.53% |
| Honey bee toxicity | - | 0.7590 | 75.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9556 | 95.56% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.48% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.16% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.27% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.88% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.77% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.12% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.63% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.53% | 94.00% |
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 | 45273302 |
| LOTUS | LTS0006452 |
| wikiData | Q77490046 |