Walleminone
| Internal ID | f33ad05b-c9e9-49dc-91b3-e9e5d095dc85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| SMILES (Canonical) | CC1C(C(CC(=C)C2CC(C2CC1=O)(C)C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O |
| InChI | InChI=1S/C15H24O3/c1-8-5-13(17)14(18)9(2)12(16)6-11-10(8)7-15(11,3)4/h9-11,13-14,17-18H,1,5-7H2,2-4H3/t9-,10+,11-,13-,14+/m1/s1 |
| InChI Key | NGQXJSTYWWTPOG-VGYDOTAVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| DTXSID40891792 |
| (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| 221536-63-6 |
| (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo(7.2.0)undecan-3-one |
| RefChem:194742 |
| DTXCID201031030 |
| CHEBI:224689 |
| NS00094893 |
| Q63409880 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6760 | 67.60% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.7994 | 79.94% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9516 | 95.16% |
| P-glycoprotein inhibitior | - | 0.8737 | 87.37% |
| P-glycoprotein substrate | - | 0.8566 | 85.66% |
| CYP3A4 substrate | + | 0.5970 | 59.70% |
| CYP2C9 substrate | - | 0.6844 | 68.44% |
| CYP2D6 substrate | - | 0.7916 | 79.16% |
| CYP3A4 inhibition | - | 0.6201 | 62.01% |
| CYP2C9 inhibition | - | 0.7696 | 76.96% |
| CYP2C19 inhibition | - | 0.6311 | 63.11% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.7468 | 74.68% |
| CYP2C8 inhibition | - | 0.9486 | 94.86% |
| CYP inhibitory promiscuity | - | 0.9554 | 95.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5420 | 54.20% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.6361 | 63.61% |
| Skin irritation | - | 0.5156 | 51.56% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.6728 | 67.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7255 | 72.55% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.5764 | 57.64% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5532 | 55.32% |
| Acute Oral Toxicity (c) | III | 0.4432 | 44.32% |
| Estrogen receptor binding | - | 0.5687 | 56.87% |
| Androgen receptor binding | - | 0.5202 | 52.02% |
| Thyroid receptor binding | - | 0.6186 | 61.86% |
| Glucocorticoid receptor binding | - | 0.5189 | 51.89% |
| Aromatase binding | - | 0.6289 | 62.89% |
| PPAR gamma | - | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.8198 | 81.98% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.69% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.67% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.55% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 15431312 |
| LOTUS | LTS0254591 |
| wikiData | Q63409880 |