Tricycloalternarene 11b
| Internal ID | 6a3a3c7f-7851-4582-913e-7dd6d80a644f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-(7-hydroxy-6-methylheptan-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(26-22)8-9-20(25-4)21(17)24/h10,14-15,18,20,23H,5-9,11-13H2,1-4H3 |
| InChI Key | BIQDSSZAZKOFQC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 1-(7-hydroxy-6-methylheptan-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| 1-(7-hydroxy-6-methylheptan-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta(b)chromen-8-one |
| RefChem:191397 |
| CHEBI:204677 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.7783 | 77.83% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7914 | 79.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.7012 | 70.12% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | + | 0.8535 | 85.35% |
| P-glycoprotein inhibitior | - | 0.4894 | 48.94% |
| P-glycoprotein substrate | - | 0.5786 | 57.86% |
| CYP3A4 substrate | + | 0.6392 | 63.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.8302 | 83.02% |
| CYP2C9 inhibition | - | 0.8690 | 86.90% |
| CYP2C19 inhibition | - | 0.8518 | 85.18% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.7462 | 74.62% |
| CYP2C8 inhibition | - | 0.7449 | 74.49% |
| CYP inhibitory promiscuity | - | 0.8518 | 85.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6996 | 69.96% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.5444 | 54.44% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7747 | 77.47% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6286 | 62.86% |
| skin sensitisation | - | 0.9164 | 91.64% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5145 | 51.45% |
| Acute Oral Toxicity (c) | III | 0.5255 | 52.55% |
| Estrogen receptor binding | + | 0.7358 | 73.58% |
| Androgen receptor binding | - | 0.4855 | 48.55% |
| Thyroid receptor binding | + | 0.5870 | 58.70% |
| Glucocorticoid receptor binding | + | 0.8951 | 89.51% |
| Aromatase binding | + | 0.6010 | 60.10% |
| PPAR gamma | + | 0.6553 | 65.53% |
| Honey bee toxicity | - | 0.8879 | 88.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8974 | 89.74% |
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 | 98.48% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.26% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.46% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.47% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.53% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.28% | 99.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.04% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 100943915 |
| LOTUS | LTS0003064 |
| wikiData | Q77387449 |