melleolide D
| Internal ID | c63737a6-254a-4b26-8646-113e05663cc4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
| SMILES (Canonical) | CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)CO)O)C |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)CO)O)C |
| InChI | InChI=1S/C24H31ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 |
| InChI Key | PSCSRVBGZZBKIW-IQEKTTGQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C24H31ClO8 |
| Molecular Weight | 482.90 g/mol |
| Exact Mass | 482.1707456 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 101922-80-9 |
| [(2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
| CHEMBL1078142 |
| DTXSID40906830 |
| 2a,4a,7-Trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.6567 | 65.67% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.8430 | 84.30% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8143 | 81.43% |
| P-glycoprotein inhibitior | - | 0.5167 | 51.67% |
| P-glycoprotein substrate | + | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.7364 | 73.64% |
| CYP2C9 inhibition | - | 0.6153 | 61.53% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.5823 | 58.23% |
| CYP2C8 inhibition | + | 0.7352 | 73.52% |
| CYP inhibitory promiscuity | - | 0.5346 | 53.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8949 | 89.49% |
| Carcinogenicity (trinary) | Non-required | 0.5872 | 58.72% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8821 | 88.21% |
| Skin irritation | - | 0.7056 | 70.56% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4358 | 43.58% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5205 | 52.05% |
| skin sensitisation | - | 0.7844 | 78.44% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7141 | 71.41% |
| Acute Oral Toxicity (c) | III | 0.5974 | 59.74% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.7269 | 72.69% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | + | 0.8203 | 82.03% |
| PPAR gamma | + | 0.6556 | 65.56% |
| Honey bee toxicity | - | 0.8434 | 84.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.08% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.55% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.02% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.49% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 86.63% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.35% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.10% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.96% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.77% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.83% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.55% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.49% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.94% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 179794 |
| LOTUS | LTS0053522 |
| wikiData | Q82875657 |