(4R,7Z,11Z,15Z)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione
| Internal ID | 4907406c-0792-4e13-9f05-dae154d9df37 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4R,7Z,11Z,15Z)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione |
| SMILES (Canonical) | CC1=CCCC(=CCC2=C(C(=O)C3=C(C2=O)OC(C3CCC(=CCC1)C)(C)C)O)C |
| SMILES (Isomeric) | C/C/1=C/CC/C(=C\CC2=C(C(=O)C3=C(C2=O)OC([C@@H]3CC/C(=C\CC1)/C)(C)C)O)/C |
| InChI | InChI=1S/C26H34O4/c1-16-8-6-10-17(2)12-14-19-22(27)24(29)21-20(15-13-18(3)11-7-9-16)26(4,5)30-25(21)23(19)28/h8,11-12,20,27H,6-7,9-10,13-15H2,1-5H3/b16-8-,17-12-,18-11-/t20-/m1/s1 |
| InChI Key | HNZJHYHUUDPPHQ-RYRMPNIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H34O4 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 6.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4R,7Z,11Z,15Z)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione](https://plantaedb.com/storage/docs/compounds/2023/11/72aaab90-85e0-11ee-a727-8d51cde21d1c.jpg "2D Structure of (4R,7Z,11Z,15Z)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6433 | 64.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7898 | 78.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.8933 | 89.33% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | + | 0.5686 | 56.86% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.6314 | 63.14% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | + | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.7195 | 71.95% |
| CYP2C19 inhibition | - | 0.8723 | 87.23% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | + | 0.5061 | 50.61% |
| CYP2C8 inhibition | - | 0.7309 | 73.09% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5567 | 55.67% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8371 | 83.71% |
| Skin irritation | + | 0.5397 | 53.97% |
| Skin corrosion | - | 0.9004 | 90.04% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6422 | 64.22% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6801 | 68.01% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7106 | 71.06% |
| Acute Oral Toxicity (c) | III | 0.4610 | 46.10% |
| Estrogen receptor binding | + | 0.7352 | 73.52% |
| Androgen receptor binding | + | 0.7044 | 70.44% |
| Thyroid receptor binding | - | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.8594 | 85.94% |
| Aromatase binding | + | 0.6171 | 61.71% |
| PPAR gamma | + | 0.8595 | 85.95% |
| Honey bee toxicity | - | 0.8935 | 89.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.94% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.67% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.94% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.26% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.26% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.26% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.53% | 93.40% |
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 | 139586857 |
| LOTUS | LTS0170002 |
| wikiData | Q104972801 |