Melemeleone B
| Internal ID | 4c5ecb33-856a-4763-8086-03d977c1b603 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33NO5S/c1-15-6-5-7-21-22(15,3)9-8-16(2)23(21,4)14-17-12-20(26)18(13-19(17)25)24-10-11-30(27,28)29/h6,12-13,16,21,24H,5,7-11,14H2,1-4H3,(H,27,28,29)/t16-,21+,22+,23+/m0/s1 |
| InChI Key | DTNJUMSQZGAJQJ-RAKGIWIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H33NO5S |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.20794433 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 2-[(3,6-dioxo-4-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}cyclohexa-1,4-dien-1-yl)amino]ethanesulfonic acid |
| CHEBI:66690 |
| Q27135311 |
| 2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]ethanesulfonic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8800 | 88.00% |
| Caco-2 | - | 0.6300 | 63.00% |
| Blood Brain Barrier | + | 0.5856 | 58.56% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3879 | 38.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6978 | 69.78% |
| P-glycoprotein inhibitior | + | 0.6417 | 64.17% |
| P-glycoprotein substrate | - | 0.6260 | 62.60% |
| CYP3A4 substrate | + | 0.6692 | 66.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.9340 | 93.40% |
| CYP2C9 inhibition | - | 0.7474 | 74.74% |
| CYP2C19 inhibition | - | 0.6971 | 69.71% |
| CYP2D6 inhibition | - | 0.8440 | 84.40% |
| CYP1A2 inhibition | - | 0.7227 | 72.27% |
| CYP2C8 inhibition | - | 0.7435 | 74.35% |
| CYP inhibitory promiscuity | - | 0.7493 | 74.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9736 | 97.36% |
| Eye irritation | - | 0.9648 | 96.48% |
| Skin irritation | - | 0.7598 | 75.98% |
| Skin corrosion | - | 0.8859 | 88.59% |
| Ames mutagenesis | - | 0.6903 | 69.03% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7037 | 70.37% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6009 | 60.09% |
| skin sensitisation | - | 0.8261 | 82.61% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6397 | 63.97% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.5714 | 57.14% |
| Androgen receptor binding | + | 0.6313 | 63.13% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.7256 | 72.56% |
| Aromatase binding | + | 0.6461 | 64.61% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.94% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.43% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.29% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.97% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.92% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.94% | 95.83% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.72% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.48% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.43% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.86% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 81.08% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.89% | 95.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.29% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10410732 |
| LOTUS | LTS0021240 |
| wikiData | Q27135311 |