Malayenolide C
| Internal ID | 61ed0cef-1e26-40b2-8167-99c2656a158b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC1=CC2C(=C(C(=O)O2)C)CC3C(=CCC(C3(C(CC1)OC(=O)C=C(C)C)C)OC(=O)C)C |
| SMILES (Isomeric) | C/C/1=C/[C@H]2C(=C(C(=O)O2)C)C[C@H]3C(=CC[C@@H]([C@@]3([C@H](CC1)OC(=O)C=C(C)C)C)OC(=O)C)C |
| InChI | InChI=1S/C27H36O6/c1-15(2)12-25(29)33-24-10-8-16(3)13-22-20(18(5)26(30)32-22)14-21-17(4)9-11-23(27(21,24)7)31-19(6)28/h9,12-13,21-24H,8,10-11,14H2,1-7H3/b16-13-/t21-,22-,23-,24-,27+/m0/s1 |
| InChI Key | PMDGLGKJUXVHAB-GRNWIHRISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL507602 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6753 | 67.53% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.7939 | 79.39% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | + | 0.8663 | 86.63% |
| P-glycoprotein substrate | - | 0.6193 | 61.93% |
| CYP3A4 substrate | + | 0.6922 | 69.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.7747 | 77.47% |
| CYP2C9 inhibition | - | 0.7895 | 78.95% |
| CYP2C19 inhibition | - | 0.8314 | 83.14% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | + | 0.5150 | 51.50% |
| CYP2C8 inhibition | + | 0.5053 | 50.53% |
| CYP inhibitory promiscuity | - | 0.8669 | 86.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5515 | 55.15% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8831 | 88.31% |
| Skin irritation | + | 0.5473 | 54.73% |
| Skin corrosion | - | 0.8189 | 81.89% |
| Ames mutagenesis | - | 0.7018 | 70.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7789 | 77.89% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.6541 | 65.41% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | III | 0.5869 | 58.69% |
| Estrogen receptor binding | + | 0.8681 | 86.81% |
| Androgen receptor binding | + | 0.5995 | 59.95% |
| Thyroid receptor binding | + | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | + | 0.8290 | 82.90% |
| Aromatase binding | + | 0.5347 | 53.47% |
| PPAR gamma | + | 0.8597 | 85.97% |
| Honey bee toxicity | - | 0.6867 | 68.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 96.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.85% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.36% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.12% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.40% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.14% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.95% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.65% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.48% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
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 | 10527796 |
| LOTUS | LTS0053411 |
| wikiData | Q105211407 |