Malayenolide D
| Internal ID | 30809658-1d67-41b8-9856-b5e8bb8443f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC1=CC2C(=C(C(=O)O2)C)CC3C(C(CC1)OC(=O)C=C(C)C)(C(CC4C3(O4)C)OC(=O)C)C |
| SMILES (Isomeric) | C/C/1=C/[C@H]2C(=C(C(=O)O2)C)C[C@@H]3[C@@]([C@H](CC1)OC(=O)C=C(C)C)([C@H](C[C@H]4[C@@]3(O4)C)OC(=O)C)C |
| InChI | InChI=1S/C27H36O7/c1-14(2)10-24(29)33-21-9-8-15(3)11-19-18(16(4)25(30)32-19)12-20-26(21,6)22(31-17(5)28)13-23-27(20,7)34-23/h10-11,19-23H,8-9,12-13H2,1-7H3/b15-11-/t19-,20+,21-,22-,23-,26-,27+/m0/s1 |
| InChI Key | UYKZHWUYJJYTLX-UGQWMWMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL455601 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.5662 | 56.62% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7222 | 72.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.8983 | 89.83% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9271 | 92.71% |
| P-glycoprotein inhibitior | + | 0.8688 | 86.88% |
| P-glycoprotein substrate | - | 0.6052 | 60.52% |
| CYP3A4 substrate | + | 0.7065 | 70.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9046 | 90.46% |
| CYP3A4 inhibition | - | 0.7860 | 78.60% |
| CYP2C9 inhibition | - | 0.7322 | 73.22% |
| CYP2C19 inhibition | - | 0.8166 | 81.66% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.5217 | 52.17% |
| CYP2C8 inhibition | + | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.8788 | 87.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5279 | 52.79% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8896 | 88.96% |
| Skin irritation | - | 0.5569 | 55.69% |
| Skin corrosion | - | 0.8331 | 83.31% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7586 | 75.86% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.6844 | 68.44% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6696 | 66.96% |
| Acute Oral Toxicity (c) | III | 0.5015 | 50.15% |
| Estrogen receptor binding | + | 0.9003 | 90.03% |
| Androgen receptor binding | + | 0.6305 | 63.05% |
| Thyroid receptor binding | + | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.8627 | 86.27% |
| Aromatase binding | + | 0.6730 | 67.30% |
| PPAR gamma | + | 0.8337 | 83.37% |
| Honey bee toxicity | - | 0.6520 | 65.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 95.61% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.84% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.47% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.92% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.87% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.90% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.33% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.01% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.97% | 97.05% |
| CHEMBL5028 | O14672 | ADAM10 | 82.25% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.76% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.07% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.02% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10552404 |
| LOTUS | LTS0028957 |
| wikiData | Q105281584 |