Homopseudopteroxazole
| Internal ID | c92bec6d-df4f-4a25-b70e-9578a45d9fd4 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37NO/c1-7-8-9-10-21-27-25-18(6)23-19(13-15(2)3)14-17(5)20-12-11-16(4)22(24(20)23)26(25)28-21/h13,16-17,19-20H,7-12,14H2,1-6H3/t16-,17-,19+,20+/m0/s1 |
| InChI Key | OZVSXKKOLMOAHF-RAUXBKROSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H37NO |
| Molecular Weight | 379.60 g/mol |
| Exact Mass | 379.287514804 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d]oxazole |
| 1H-Phenaleno[2,1-d]oxazole, 2,3,3a,4,5,6-hexahydro-1,4,7-trimethyl-6-(2-methyl-1-propenyl)-9-pentyl-, (1S,3aR,4S,6S)- |
| CHEMBL511256 |
| SCHEMBL13467074 |
| (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7228 | 72.28% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.7570 | 75.70% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8811 | 88.11% |
| P-glycoprotein inhibitior | + | 0.7309 | 73.09% |
| P-glycoprotein substrate | + | 0.5610 | 56.10% |
| CYP3A4 substrate | + | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7628 | 76.28% |
| CYP3A4 inhibition | - | 0.5779 | 57.79% |
| CYP2C9 inhibition | - | 0.5288 | 52.88% |
| CYP2C19 inhibition | + | 0.6767 | 67.67% |
| CYP2D6 inhibition | - | 0.8311 | 83.11% |
| CYP1A2 inhibition | + | 0.7507 | 75.07% |
| CYP2C8 inhibition | + | 0.6191 | 61.91% |
| CYP inhibitory promiscuity | + | 0.8976 | 89.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.7358 | 73.58% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.6608 | 66.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7155 | 71.55% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6276 | 62.76% |
| skin sensitisation | - | 0.7405 | 74.05% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8071 | 80.71% |
| Acute Oral Toxicity (c) | III | 0.6508 | 65.08% |
| Estrogen receptor binding | + | 0.6530 | 65.30% |
| Androgen receptor binding | + | 0.6997 | 69.97% |
| Thyroid receptor binding | + | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.7378 | 73.78% |
| Aromatase binding | + | 0.5207 | 52.07% |
| PPAR gamma | + | 0.7204 | 72.04% |
| Honey bee toxicity | - | 0.9073 | 90.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6397 | 63.97% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 98.20% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 97.76% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.24% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.12% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.75% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.47% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.76% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.62% | 96.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.26% | 89.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.55% | 98.46% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.63% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.57% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.16% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.60% | 92.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.35% | 96.39% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.23% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3003592 |
| LOTUS | LTS0265206 |
| wikiData | Q103796133 |