6-Acetyl-16-hydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-11-one
| Internal ID | ab79dd8f-bb50-43f2-b1cb-3ebdacc3e529 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | 6-acetyl-16-hydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O4/c1-11(23)13-4-5-14-17-15(6-8-21(13,14)2)22(3)9-7-16(24)12-10-26-20(18(12)22)19(17)25/h10,13-14,16,24H,4-9H2,1-3H3 |
| InChI Key | XHTMEDJDQDFMJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O4 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 67.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Acetyl-16-hydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/fd1ae6a0-8659-11ee-8c30-3390c004ad28.jpg "2D Structure of 6-Acetyl-16-hydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7410 | 74.10% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7911 | 79.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8155 | 81.55% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5596 | 55.96% |
| BSEP inhibitior | + | 0.8280 | 82.80% |
| P-glycoprotein inhibitior | - | 0.6430 | 64.30% |
| P-glycoprotein substrate | - | 0.7667 | 76.67% |
| CYP3A4 substrate | + | 0.6600 | 66.00% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.6214 | 62.14% |
| CYP2C9 inhibition | - | 0.7670 | 76.70% |
| CYP2C19 inhibition | - | 0.8027 | 80.27% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | + | 0.5962 | 59.62% |
| CYP2C8 inhibition | - | 0.7063 | 70.63% |
| CYP inhibitory promiscuity | - | 0.8989 | 89.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5070 | 50.70% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9200 | 92.00% |
| Skin irritation | + | 0.5114 | 51.14% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6106 | 61.06% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5257 | 52.57% |
| Acute Oral Toxicity (c) | IV | 0.4506 | 45.06% |
| Estrogen receptor binding | + | 0.7313 | 73.13% |
| Androgen receptor binding | + | 0.6712 | 67.12% |
| Thyroid receptor binding | + | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.8654 | 86.54% |
| Aromatase binding | + | 0.5887 | 58.87% |
| PPAR gamma | + | 0.5729 | 57.29% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.30% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.12% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.85% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.32% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.35% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.03% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.80% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.67% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78117470 |
| LOTUS | LTS0156695 |
| wikiData | Q104200995 |