Rhinomilisin J
| Internal ID | c534518b-e32a-4604-8f10-8c46e37e0236 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 8-(1,2-dihydroxypropan-2-yl)-2,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-5-7-12(15(3,18)8-16)13-11(9)6-4-10(2)14(13)17/h9-10,12,16,18H,4-8H2,1-3H3 |
| InChI Key | FLVNXFAGFHHQBS-UHFFFAOYSA-N |
| Popularity | 2 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 | 1.20 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 8-(1,2-dihydroxypropan-2-yl)-2,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| RefChem:179180 |
| CHEBI:223889 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7324 | 73.24% |
| Blood Brain Barrier | + | 0.5635 | 56.35% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8496 | 84.96% |
| OATP2B1 inhibitior | - | 0.8453 | 84.53% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5602 | 56.02% |
| BSEP inhibitior | - | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | - | 0.8585 | 85.85% |
| P-glycoprotein substrate | - | 0.9212 | 92.12% |
| CYP3A4 substrate | + | 0.5314 | 53.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.7276 | 72.76% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8853 | 88.53% |
| CYP2C8 inhibition | - | 0.9141 | 91.41% |
| CYP inhibitory promiscuity | - | 0.9183 | 91.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6695 | 66.95% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | + | 0.5850 | 58.50% |
| Skin irritation | - | 0.5325 | 53.25% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.7091 | 70.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6466 | 64.66% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5630 | 56.30% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4537 | 45.37% |
| Acute Oral Toxicity (c) | III | 0.6815 | 68.15% |
| Estrogen receptor binding | - | 0.5921 | 59.21% |
| Androgen receptor binding | - | 0.5245 | 52.45% |
| Thyroid receptor binding | + | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | - | 0.4824 | 48.24% |
| Aromatase binding | - | 0.7224 | 72.24% |
| PPAR gamma | - | 0.7065 | 70.65% |
| Honey bee toxicity | - | 0.9405 | 94.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.67% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.10% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.65% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720939 |
| LOTUS | LTS0136353 |
| wikiData | Q104166519 |