Malleastrone C
| Internal ID | 5d1d4e2e-01a2-4bbb-9ed0-0f687ea0982b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,3R,4R,5R,6S,8R,10R,11R,13R,16S,19R,20R)-13-acetyloxy-6-(furan-3-yl)-3,19-dihydroxy-1,5,11,16-tetramethyl-12,17-dioxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H40O11/c1-14(2)24(37)41-23-21(36)22-28(5)19(35)11-18(34)27(4)13-40-31(25(27)28,42-15(3)33)26(38)30(22,7)32-20(43-32)10-17(29(23,32)6)16-8-9-39-12-16/h8-9,12,14,17,19-23,25,35-36H,10-11,13H2,1-7H3/t17-,19+,20+,21+,22+,23-,25-,27-,28+,29+,30-,31+,32+/m0/s1 |
| InChI Key | WJTGTEMWMHUCEK-KDRLOBMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H40O11 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL255712 |
| [(1R,2R,3R,4R,5R,6S,8R,10R,11R,13R,16S,19R,20R)-13-acetyloxy-6-(furan-3-yl)-3,19-dihydroxy-1,5,11,16-tetramethyl-12,17-dioxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-4-yl] 2-methylpropanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | - | 0.8118 | 81.18% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7810 | 78.10% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.7601 | 76.01% |
| OATP1B3 inhibitior | + | 0.8682 | 86.82% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8353 | 83.53% |
| P-glycoprotein inhibitior | + | 0.7395 | 73.95% |
| P-glycoprotein substrate | + | 0.6500 | 65.00% |
| CYP3A4 substrate | + | 0.7035 | 70.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | + | 0.5358 | 53.58% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | - | 0.8769 | 87.69% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.8926 | 89.26% |
| CYP2C8 inhibition | + | 0.6772 | 67.72% |
| CYP inhibitory promiscuity | - | 0.9185 | 91.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4952 | 49.52% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8919 | 89.19% |
| Skin irritation | - | 0.7527 | 75.27% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5861 | 58.61% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8268 | 82.68% |
| Acute Oral Toxicity (c) | I | 0.3956 | 39.56% |
| Estrogen receptor binding | + | 0.7600 | 76.00% |
| Androgen receptor binding | + | 0.7823 | 78.23% |
| Thyroid receptor binding | + | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | + | 0.7381 | 73.81% |
| Aromatase binding | + | 0.6883 | 68.83% |
| PPAR gamma | + | 0.7293 | 72.93% |
| Honey bee toxicity | - | 0.6975 | 69.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.98% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.48% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.12% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.70% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.30% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.80% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.20% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.04% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.45% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.02% | 95.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.19% | 96.39% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.93% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24854446 |
| LOTUS | LTS0147329 |
| wikiData | Q105307073 |