Radianspene D
| Internal ID | ff67c26a-b5d1-4e0b-8255-5137ef8fbbf4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1S,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol |
| SMILES (Canonical) | CC(CO)C1C(C(C2=CC3=C(CCCC3(CCC12C)C)CO)O)O |
| SMILES (Isomeric) | CC(CO)[C@H]1[C@H]([C@H](C2=CC3=C(CCC[C@]3(CC[C@]12C)C)CO)O)O |
| InChI | InChI=1S/C20H32O4/c1-12(10-21)16-18(24)17(23)15-9-14-13(11-22)5-4-6-19(14,2)7-8-20(15,16)3/h9,12,16-18,21-24H,4-8,10-11H2,1-3H3/t12?,16-,17-,18+,19-,20-/m0/s1 |
| InChI Key | MLRHGLBUEINMPQ-YHBQPRGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | + | 0.6276 | 62.76% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6266 | 62.66% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6791 | 67.91% |
| BSEP inhibitior | - | 0.7473 | 74.73% |
| P-glycoprotein inhibitior | - | 0.8530 | 85.30% |
| P-glycoprotein substrate | - | 0.6968 | 69.68% |
| CYP3A4 substrate | + | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.7769 | 77.69% |
| CYP3A4 inhibition | - | 0.7962 | 79.62% |
| CYP2C9 inhibition | - | 0.7411 | 74.11% |
| CYP2C19 inhibition | - | 0.8066 | 80.66% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.7937 | 79.37% |
| CYP2C8 inhibition | - | 0.7174 | 71.74% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | - | 0.6238 | 62.38% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4398 | 43.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9311 | 93.11% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.6397 | 63.97% |
| Androgen receptor binding | + | 0.5621 | 56.21% |
| Thyroid receptor binding | + | 0.7509 | 75.09% |
| Glucocorticoid receptor binding | + | 0.5672 | 56.72% |
| Aromatase binding | + | 0.7068 | 70.68% |
| PPAR gamma | - | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.43% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.71% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.65% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.73% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.34% | 83.82% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.67% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587774 |
| LOTUS | LTS0014263 |
| wikiData | Q77573706 |