5,11-Dihydroxy-9,12-dimethyl-4-methylidene-13-propan-2-yl-7-oxapentacyclo[7.6.0.01,12.03,8.06,8]pentadecan-10-one
| Internal ID | 129b93bf-fe3b-49f0-b5f1-cd9c51744350 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes |
| IUPAC Name | 5,11-dihydroxy-9,12-dimethyl-4-methylidene-13-propan-2-yl-7-oxapentacyclo[7.6.0.01,12.03,8.06,8]pentadecan-10-one |
| SMILES (Canonical) | CC(C)C1CCC23C1(C(C(=O)C2(C45C(C3)C(=C)C(C4O5)O)C)O)C |
| SMILES (Isomeric) | CC(C)C1CCC23C1(C(C(=O)C2(C45C(C3)C(=C)C(C4O5)O)C)O)C |
| InChI | InChI=1S/C20H28O4/c1-9(2)11-6-7-19-8-12-10(3)13(21)16-20(12,24-16)18(19,5)15(23)14(22)17(11,19)4/h9,11-14,16,21-22H,3,6-8H2,1-2,4-5H3 |
| InChI Key | ILPXHKMIZLTLAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,11-Dihydroxy-9,12-dimethyl-4-methylidene-13-propan-2-yl-7-oxapentacyclo[7.6.0.01,12.03,8.06,8]pentadecan-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/8595a270-86f7-11ee-85b9-dba1f34d97a1.jpg "2D Structure of 5,11-Dihydroxy-9,12-dimethyl-4-methylidene-13-propan-2-yl-7-oxapentacyclo[7.6.0.01,12.03,8.06,8]pentadecan-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.5232 | 52.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6523 | 65.23% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | - | 0.8722 | 87.22% |
| P-glycoprotein substrate | - | 0.6907 | 69.07% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.8175 | 81.75% |
| CYP2D6 substrate | - | 0.7726 | 77.26% |
| CYP3A4 inhibition | - | 0.8887 | 88.87% |
| CYP2C9 inhibition | - | 0.7439 | 74.39% |
| CYP2C19 inhibition | - | 0.7328 | 73.28% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | + | 0.5624 | 56.24% |
| CYP2C8 inhibition | - | 0.9082 | 90.82% |
| CYP inhibitory promiscuity | - | 0.8400 | 84.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8873 | 88.73% |
| Skin irritation | + | 0.4925 | 49.25% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5742 | 57.42% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.6374 | 63.74% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5122 | 51.22% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | + | 0.7757 | 77.57% |
| Androgen receptor binding | + | 0.7199 | 71.99% |
| Thyroid receptor binding | + | 0.6558 | 65.58% |
| Glucocorticoid receptor binding | + | 0.7092 | 70.92% |
| Aromatase binding | + | 0.6322 | 63.22% |
| PPAR gamma | - | 0.6487 | 64.87% |
| Honey bee toxicity | - | 0.7858 | 78.58% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 93.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.60% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.61% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.11% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.67% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.24% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.50% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.01% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.32% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.16% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.74% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.40% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.07% | 85.31% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.63% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.54% | 94.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.74% | 92.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.51% | 96.77% |
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 | 75576362 |
| LOTUS | LTS0150994 |
| wikiData | Q104168905 |