17-(5,6-dimethylhept-3-en-2-yl)-3,5,6,8,14-pentahydroxy-10,13-dimethyl-2,3,4,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
| Internal ID | 2804083b-3f0a-4b1e-8478-2ea6281b17a9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-3,5,6,8,14-pentahydroxy-10,13-dimethyl-2,3,4,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O6/c1-16(2)17(3)7-8-18(4)20-10-14-27(33)24(20,5)13-11-21-25(6)12-9-19(29)15-26(25,32)22(30)23(31)28(21,27)34/h7-8,16-22,29-30,32-34H,9-15H2,1-6H3 |
| InChI Key | XVBWIRYDRDXAIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O6 |
| Molecular Weight | 478.70 g/mol |
| Exact Mass | 478.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-3,5,6,8,14-pentahydroxy-10,13-dimethyl-2,3,4,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/ac142070-807e-11ee-8be1-8312b371eacc.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-3,5,6,8,14-pentahydroxy-10,13-dimethyl-2,3,4,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.6826 | 68.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7165 | 71.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.5795 | 57.95% |
| P-glycoprotein inhibitior | - | 0.6122 | 61.22% |
| P-glycoprotein substrate | - | 0.6150 | 61.50% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.7852 | 78.52% |
| CYP2C9 inhibition | - | 0.8339 | 83.39% |
| CYP2C19 inhibition | - | 0.7845 | 78.45% |
| CYP2D6 inhibition | - | 0.9618 | 96.18% |
| CYP1A2 inhibition | - | 0.7336 | 73.36% |
| CYP2C8 inhibition | - | 0.7802 | 78.02% |
| CYP inhibitory promiscuity | - | 0.9578 | 95.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | + | 0.6292 | 62.92% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4133 | 41.33% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.7363 | 73.63% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4607 | 46.07% |
| Acute Oral Toxicity (c) | I | 0.4745 | 47.45% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.7577 | 75.77% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | + | 0.6823 | 68.23% |
| Aromatase binding | + | 0.6819 | 68.19% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7685 | 76.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.66% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.58% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.31% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.37% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.67% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.38% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.66% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.45% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.72% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.74% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.37% | 95.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.33% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.32% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162997777 |
| LOTUS | LTS0249492 |
| wikiData | Q104201377 |