10,16-Dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one
| Internal ID | fc610795-8c60-40bb-a311-12637424ac78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O4/c1-23(2)16-7-10-26(5)17(25(16,4)9-8-20(23)30)13-21(31)29-19-14-24(3)11-12-28(19,22(32)33-29)18(24)15-27(26,29)6/h16-21,30-31H,7-15H2,1-6H3 |
| InChI Key | YRROXDJRDFXNKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,16-Dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/05793090-869a-11ee-8b82-658cc65c42d3.jpg "2D Structure of 10,16-Dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.5563 | 55.63% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7389 | 73.89% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.7428 | 74.28% |
| P-glycoprotein substrate | - | 0.8093 | 80.93% |
| CYP3A4 substrate | + | 0.6759 | 67.59% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7667 | 76.67% |
| CYP3A4 inhibition | - | 0.6874 | 68.74% |
| CYP2C9 inhibition | - | 0.8447 | 84.47% |
| CYP2C19 inhibition | - | 0.7799 | 77.99% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.7191 | 71.91% |
| CYP2C8 inhibition | - | 0.6860 | 68.60% |
| CYP inhibitory promiscuity | - | 0.9605 | 96.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | + | 0.5437 | 54.37% |
| Skin corrosion | - | 0.8931 | 89.31% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6409 | 64.09% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8201 | 82.01% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | III | 0.5573 | 55.73% |
| Estrogen receptor binding | + | 0.7144 | 71.44% |
| Androgen receptor binding | + | 0.7195 | 71.95% |
| Thyroid receptor binding | + | 0.6183 | 61.83% |
| Glucocorticoid receptor binding | + | 0.7748 | 77.48% |
| Aromatase binding | + | 0.7507 | 75.07% |
| PPAR gamma | + | 0.6017 | 60.17% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.73% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.91% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.18% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.79% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.09% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.39% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.18% | 97.14% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.48% | 83.57% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.12% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162883980 |
| LOTUS | LTS0000565 |
| wikiData | Q105353029 |