Arenaran A
| Internal ID | bccafd4a-2df8-4ec5-af7e-4115f0ec2e0a |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-12-6-7-13-14(2,3)9-5-10-15(13,4)16-11-8-12/h8,13H,5-7,9-11H2,1-4H3/b12-8-/t13-,15-/m0/s1 |
| InChI Key | HOKZKIGIBSWAKP-QFGWSVGLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL469705 |
| (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8893 | 88.93% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5347 | 53.47% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.9403 | 94.03% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7248 | 72.48% |
| P-glycoprotein inhibitior | - | 0.9467 | 94.67% |
| P-glycoprotein substrate | - | 0.9394 | 93.94% |
| CYP3A4 substrate | + | 0.5510 | 55.10% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.7257 | 72.57% |
| CYP3A4 inhibition | - | 0.8473 | 84.73% |
| CYP2C9 inhibition | - | 0.6520 | 65.20% |
| CYP2C19 inhibition | - | 0.5169 | 51.69% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.5431 | 54.31% |
| CYP2C8 inhibition | - | 0.7034 | 70.34% |
| CYP inhibitory promiscuity | - | 0.7719 | 77.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4782 | 47.82% |
| Eye corrosion | - | 0.9113 | 91.13% |
| Eye irritation | + | 0.7783 | 77.83% |
| Skin irritation | - | 0.5898 | 58.98% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | + | 0.7741 | 77.41% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5807 | 58.07% |
| Acute Oral Toxicity (c) | III | 0.7655 | 76.55% |
| Estrogen receptor binding | - | 0.7605 | 76.05% |
| Androgen receptor binding | - | 0.5963 | 59.63% |
| Thyroid receptor binding | - | 0.6818 | 68.18% |
| Glucocorticoid receptor binding | - | 0.7610 | 76.10% |
| Aromatase binding | - | 0.7373 | 73.73% |
| PPAR gamma | - | 0.7934 | 79.34% |
| Honey bee toxicity | - | 0.9273 | 92.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9201 | 92.01% |
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 | 96.79% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.99% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.31% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.04% | 86.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.50% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.40% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.35% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10376280 |
| LOTUS | LTS0167175 |
| wikiData | Q105031347 |