Roseatoxide
| Internal ID | b34ac3a1-26bd-45fa-95ae-14dbc45b9957 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 6-hydroxy-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-en-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-11(2)15-8-16(21)18(4)9-13-12(3)6-7-14(13)19(5)17(23-19)10-20(15,18)22/h11,14-15,17,22H,6-10H2,1-5H3 |
| InChI Key | IHPNQAPFMSFVLC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Roseatoxide |
| 8a-hydroxy-1a,4,5a-trimethyl-8-(propan-2-yl)-1b,2,3,5,5a,7,8,8a,9,9a-decahydrodicyclopenta[3,4:6,7]cycloocta[1,2-b]oxiren-6(1ah)-one |
| DTXSID10920220 |
| Dicyclopenta(3,4:6,7)cyclooct(1,2-b)oxiren-6- (1bH)-one, 1a,2,3,5,5a,7,8,8a,9,9a-decahydro- 8a-hydroxy-1a,4,5a-trimethyl-8-(1-methylethyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8074 | 80.74% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6589 | 65.89% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7079 | 70.79% |
| P-glycoprotein inhibitior | - | 0.7244 | 72.44% |
| P-glycoprotein substrate | - | 0.6530 | 65.30% |
| CYP3A4 substrate | + | 0.6011 | 60.11% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8192 | 81.92% |
| CYP3A4 inhibition | - | 0.8191 | 81.91% |
| CYP2C9 inhibition | - | 0.6486 | 64.86% |
| CYP2C19 inhibition | - | 0.6524 | 65.24% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | + | 0.5234 | 52.34% |
| CYP2C8 inhibition | - | 0.8992 | 89.92% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5203 | 52.03% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8781 | 87.81% |
| Skin irritation | + | 0.5538 | 55.38% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5862 | 58.62% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.6486 | 64.86% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5416 | 54.16% |
| Acute Oral Toxicity (c) | III | 0.4643 | 46.43% |
| Estrogen receptor binding | + | 0.5608 | 56.08% |
| Androgen receptor binding | + | 0.7513 | 75.13% |
| Thyroid receptor binding | + | 0.7690 | 76.90% |
| Glucocorticoid receptor binding | + | 0.7485 | 74.85% |
| Aromatase binding | + | 0.5398 | 53.98% |
| PPAR gamma | - | 0.5195 | 51.95% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 | 92.41% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.82% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.02% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.86% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.43% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.34% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.95% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.92% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.84% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 185039 |
| LOTUS | LTS0070619 |
| wikiData | Q82892890 |