6-(2,4-Dihydroxybutan-2-yl)-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
| Internal ID | 64957eb1-7c30-4cfa-a270-99ef31e326b8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 6-(2,4-dihydroxybutan-2-yl)-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O4/c1-22-8-7-17-14-3-4-16(25)12-15(11-14)20(26)13-18(17)19(22)5-6-21(22)23(2,27)9-10-24/h3,13,15-17,19,21,24-25,27H,4-12H2,1-2H3 |
| InChI Key | BPJRZPAHXODCEI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O4 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-(2,4-Dihydroxybutan-2-yl)-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/cdcb1580-8396-11ee-ab19-d970f6cec612.jpg "2D Structure of 6-(2,4-Dihydroxybutan-2-yl)-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.4922 | 49.22% |
| Blood Brain Barrier | + | 0.5849 | 58.49% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5681 | 56.81% |
| BSEP inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein substrate | - | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6779 | 67.79% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.9217 | 92.17% |
| CYP2C9 inhibition | - | 0.8042 | 80.42% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.8496 | 84.96% |
| CYP2C8 inhibition | + | 0.4527 | 45.27% |
| CYP inhibitory promiscuity | - | 0.8886 | 88.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6884 | 68.84% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | - | 0.5370 | 53.70% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3602 | 36.02% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7549 | 75.49% |
| Acute Oral Toxicity (c) | III | 0.6786 | 67.86% |
| Estrogen receptor binding | + | 0.9195 | 91.95% |
| Androgen receptor binding | + | 0.6556 | 65.56% |
| Thyroid receptor binding | + | 0.7429 | 74.29% |
| Glucocorticoid receptor binding | + | 0.8985 | 89.85% |
| Aromatase binding | + | 0.5891 | 58.91% |
| PPAR gamma | + | 0.6203 | 62.03% |
| Honey bee toxicity | - | 0.8049 | 80.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.91% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.80% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.79% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.12% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.22% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.60% | 89.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.09% | 99.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.05% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.41% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
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 | 162953965 |
| LOTUS | LTS0119554 |
| wikiData | Q103816911 |