10-Hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one
| Internal ID | 0e929fd1-63f7-4627-88ae-2fbc5b5cedcc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one |
| SMILES (Canonical) | CC(C)C1CCC2(C1=CCC3(C2CC(C4(C3CCC5(C(C4=O)O5)C)C)O)C)C |
| SMILES (Isomeric) | CC(C)C1CCC2(C1=CCC3(C2CC(C4(C3CCC5(C(C4=O)O5)C)C)O)C)C |
| InChI | InChI=1S/C25H38O3/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5)21(28-24)20(27)25(17,6)19(26)13-18(22)23/h8,14-15,17-19,21,26H,7,9-13H2,1-6H3 |
| InChI Key | NBCQVKIRQRHUQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/3a12edf0-7ed3-11ee-970a-1d3ad9fda156.jpg "2D Structure of 10-Hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6240 | 62.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6323 | 63.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.9844 | 98.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5228 | 52.28% |
| P-glycoprotein inhibitior | - | 0.6552 | 65.52% |
| P-glycoprotein substrate | - | 0.6174 | 61.74% |
| CYP3A4 substrate | + | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7777 | 77.77% |
| CYP3A4 inhibition | - | 0.8733 | 87.33% |
| CYP2C9 inhibition | - | 0.7056 | 70.56% |
| CYP2C19 inhibition | - | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.5946 | 59.46% |
| CYP2C8 inhibition | - | 0.8269 | 82.69% |
| CYP inhibitory promiscuity | - | 0.8877 | 88.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5344 | 53.44% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | + | 0.5463 | 54.63% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5261 | 52.61% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5436 | 54.36% |
| skin sensitisation | - | 0.7005 | 70.05% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8235 | 82.35% |
| Acute Oral Toxicity (c) | III | 0.5166 | 51.66% |
| Estrogen receptor binding | + | 0.7902 | 79.02% |
| Androgen receptor binding | + | 0.6701 | 67.01% |
| Thyroid receptor binding | + | 0.7232 | 72.32% |
| Glucocorticoid receptor binding | + | 0.8492 | 84.92% |
| Aromatase binding | + | 0.5439 | 54.39% |
| PPAR gamma | - | 0.4873 | 48.73% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.38% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.46% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.06% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.76% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.35% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.40% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162919268 |
| LOTUS | LTS0117680 |
| wikiData | Q104172246 |