5-(3,9-Dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
| Internal ID | 2aa16560-f9a8-459a-825c-fd61794a6f17 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 5-(3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione |
| SMILES (Canonical) | CCC1C(=O)C2(CC(=CCC(OC(=O)CC1(O2)O)C(C)C(C(C)CC(=CC(C)C(C(C)C(=O)CC)O)C)O)C)C |
| SMILES (Isomeric) | CCC1C(=O)C2(CC(=CCC(OC(=O)CC1(O2)O)C(C)C(C(C)CC(=CC(C)C(C(C)C(=O)CC)O)C)O)C)C |
| InChI | InChI=1S/C32H52O8/c1-10-24-30(37)31(9)16-18(3)12-13-26(39-27(34)17-32(24,38)40-31)23(8)29(36)21(6)15-19(4)14-20(5)28(35)22(7)25(33)11-2/h12,14,20-24,26,28-29,35-36,38H,10-11,13,15-17H2,1-9H3 |
| InChI Key | HGDVFZDJXDLEKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O8 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 5-(3,9-Dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6edb4450-8154-11ee-a8c0-cda6e8ee1279.jpg "2D Structure of 5-(3,9-Dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.7706 | 77.06% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6024 | 60.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | + | 0.7847 | 78.47% |
| P-glycoprotein substrate | + | 0.5635 | 56.35% |
| CYP3A4 substrate | + | 0.6769 | 67.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | + | 0.6323 | 63.23% |
| CYP2C9 inhibition | - | 0.8217 | 82.17% |
| CYP2C19 inhibition | - | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.8082 | 80.82% |
| CYP2C8 inhibition | + | 0.6639 | 66.39% |
| CYP inhibitory promiscuity | - | 0.9357 | 93.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3986 | 39.86% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | + | 0.5943 | 59.43% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3925 | 39.25% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8206 | 82.06% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | II | 0.3485 | 34.85% |
| Estrogen receptor binding | + | 0.6865 | 68.65% |
| Androgen receptor binding | + | 0.6277 | 62.77% |
| Thyroid receptor binding | - | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.7535 | 75.35% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.5973 | 59.73% |
| Honey bee toxicity | - | 0.7559 | 75.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 97.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.51% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.27% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.54% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.24% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.86% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.89% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.79% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.41% | 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 | 139585726 |
| LOTUS | LTS0025571 |
| wikiData | Q77490320 |