9,17,23-Trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaene-25,27-dione
| Internal ID | 37d9fa77-33c2-4242-afcf-43e6c99b2192 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaene-25,27-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-35H,12-13,15H2,1-6H3 |
| InChI Key | OKJZPOMSUURQNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O6 |
| Molecular Weight | 522.70 g/mol |
| Exact Mass | 522.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9,17,23-Trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaene-25,27-dione](https://plantaedb.com/storage/docs/compounds/2023/11/84e65b70-83e6-11ee-9926-3179f61603a8.jpg "2D Structure of 9,17,23-Trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaene-25,27-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.6799 | 67.99% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6403 | 64.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.6930 | 69.30% |
| P-glycoprotein substrate | + | 0.5937 | 59.37% |
| CYP3A4 substrate | + | 0.7218 | 72.18% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.7837 | 78.37% |
| CYP2C9 inhibition | - | 0.9078 | 90.78% |
| CYP2C19 inhibition | - | 0.9509 | 95.09% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.8092 | 80.92% |
| CYP2C8 inhibition | + | 0.4931 | 49.31% |
| CYP inhibitory promiscuity | - | 0.9220 | 92.20% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4140 | 41.40% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9356 | 93.56% |
| Skin irritation | + | 0.5772 | 57.72% |
| Skin corrosion | - | 0.8725 | 87.25% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5492 | 54.92% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6793 | 67.93% |
| skin sensitisation | - | 0.7482 | 74.82% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4919 | 49.19% |
| Acute Oral Toxicity (c) | I | 0.3507 | 35.07% |
| Estrogen receptor binding | + | 0.6843 | 68.43% |
| Androgen receptor binding | + | 0.7291 | 72.91% |
| Thyroid receptor binding | - | 0.4894 | 48.94% |
| Glucocorticoid receptor binding | + | 0.8192 | 81.92% |
| Aromatase binding | + | 0.6515 | 65.15% |
| PPAR gamma | + | 0.6822 | 68.22% |
| Honey bee toxicity | - | 0.7200 | 72.00% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 | 97.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.87% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.08% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.69% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.36% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.86% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.85% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.72% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.55% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.48% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.93% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.99% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.63% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815857 |
| LOTUS | LTS0058281 |
| wikiData | Q104193455 |