15-(5,6-Dimethylhept-3-en-2-yl)-7-hydroxy-10,14-dimethyl-4,19-dioxahexacyclo[9.8.0.01,18.03,5.05,10.014,18]nonadecan-2-one
| Internal ID | f50290cf-92da-4a5a-975c-dba562e43efe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-7-hydroxy-10,14-dimethyl-4,19-dioxahexacyclo[9.8.0.01,18.03,5.05,10.014,18]nonadecan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O4/c1-16(2)17(3)7-8-18(4)20-10-14-27-24(20,5)13-11-21-25(6)12-9-19(29)15-26(25)23(31-26)22(30)28(21,27)32-27/h7-8,16-21,23,29H,9-15H2,1-6H3 |
| InChI Key | JKESSNRACORFQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-7-hydroxy-10,14-dimethyl-4,19-dioxahexacyclo[9.8.0.01,18.03,5.05,10.014,18]nonadecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/79672a30-85d2-11ee-9754-dd1aaa1b27a0.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-7-hydroxy-10,14-dimethyl-4,19-dioxahexacyclo[9.8.0.01,18.03,5.05,10.014,18]nonadecan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5316 | 53.16% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6384 | 63.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8070 | 80.70% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | + | 0.6802 | 68.02% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7287 | 72.87% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7886 | 78.86% |
| CYP3A4 inhibition | - | 0.6861 | 68.61% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.8244 | 82.44% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.6871 | 68.71% |
| CYP2C8 inhibition | - | 0.5866 | 58.66% |
| CYP inhibitory promiscuity | - | 0.9709 | 97.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9467 | 94.67% |
| Skin irritation | - | 0.5265 | 52.65% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4608 | 46.08% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6834 | 68.34% |
| skin sensitisation | - | 0.7383 | 73.83% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6818 | 68.18% |
| Acute Oral Toxicity (c) | III | 0.3792 | 37.92% |
| Estrogen receptor binding | + | 0.7997 | 79.97% |
| Androgen receptor binding | + | 0.7650 | 76.50% |
| Thyroid receptor binding | + | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | + | 0.7560 | 75.60% |
| Aromatase binding | + | 0.6727 | 67.27% |
| PPAR gamma | + | 0.5617 | 56.17% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 97.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.70% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.74% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.50% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.03% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.54% | 94.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.46% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
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 | 75060244 |
| LOTUS | LTS0094496 |
| wikiData | Q105130170 |