Manaarenolide I
| Internal ID | 97cb9e54-dcf0-4210-9f5a-11284969d9dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,5S,8E,12S,13R)-5,12-dihydroxy-8,12-dimethyl-4,16-dimethylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one |
| SMILES (Canonical) | CC1=CCCC(C2CC(CCC(=C)C(CC1)O)C(=C)C(=O)O2)(C)O |
| SMILES (Isomeric) | C/C/1=C\CC[C@]([C@H]2C[C@@H](CCC(=C)[C@H](CC1)O)C(=C)C(=O)O2)(C)O |
| InChI | InChI=1S/C20H30O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,16-18,21,23H,2-3,5,7-12H2,1,4H3/b13-6+/t16-,17+,18-,20+/m1/s1 |
| InChI Key | DCUOGCPPMKAPLI-IBHNXXKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| RefChem:155543 |
| 909910-83-4 |
| InChI=1/C20H30O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,16-18,21,23H,2-3,5,7-12H2,1,4H3/b13-6+/t16?,17?,18?,20-/m0/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | + | 0.6928 | 69.28% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9502 | 95.02% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6891 | 68.91% |
| BSEP inhibitior | - | 0.6498 | 64.98% |
| P-glycoprotein inhibitior | - | 0.7612 | 76.12% |
| P-glycoprotein substrate | - | 0.7936 | 79.36% |
| CYP3A4 substrate | + | 0.6549 | 65.49% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.9346 | 93.46% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.6693 | 66.93% |
| CYP2C8 inhibition | - | 0.5679 | 56.79% |
| CYP inhibitory promiscuity | - | 0.9747 | 97.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7723 | 77.23% |
| Skin irritation | + | 0.5731 | 57.31% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6036 | 60.36% |
| skin sensitisation | - | 0.6856 | 68.56% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6851 | 68.51% |
| Acute Oral Toxicity (c) | III | 0.5808 | 58.08% |
| Estrogen receptor binding | + | 0.6489 | 64.89% |
| Androgen receptor binding | + | 0.5636 | 56.36% |
| Thyroid receptor binding | + | 0.5998 | 59.98% |
| Glucocorticoid receptor binding | + | 0.7435 | 74.35% |
| Aromatase binding | - | 0.5396 | 53.96% |
| PPAR gamma | + | 0.5924 | 59.24% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 | 93.92% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.17% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.89% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.91% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.41% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.33% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.15% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.95% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.35% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.99% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15939737 |
| LOTUS | LTS0036785 |
| wikiData | Q104975931 |