(3S,5S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 82fb4258-12fe-4d00-9945-0ee439e4e735 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/b8-7+/t19-,20-,21-,22-,24+,25+,27-,28+/m0/s1 |
| InChI Key | XSMGJKKUFBTARU-GYTIULDVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c099d2a0-859d-11ee-aa2f-ddbc33986ed5.jpg "2D Structure of (3S,5S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7197 | 71.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4986 | 49.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7851 | 78.51% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9417 | 94.17% |
| P-glycoprotein inhibitior | - | 0.4634 | 46.34% |
| P-glycoprotein substrate | + | 0.5094 | 50.94% |
| CYP3A4 substrate | + | 0.6550 | 65.50% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8641 | 86.41% |
| CYP2C8 inhibition | + | 0.4546 | 45.46% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | + | 0.7013 | 70.13% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6533 | 65.33% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5311 | 53.11% |
| skin sensitisation | + | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.8077 | 80.77% |
| Estrogen receptor binding | + | 0.7939 | 79.39% |
| Androgen receptor binding | + | 0.6423 | 64.23% |
| Thyroid receptor binding | + | 0.7196 | 71.96% |
| Glucocorticoid receptor binding | + | 0.6829 | 68.29% |
| Aromatase binding | - | 0.6172 | 61.72% |
| PPAR gamma | - | 0.5656 | 56.56% |
| Honey bee toxicity | - | 0.7459 | 74.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 96.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.09% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.09% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.14% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.13% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.72% | 97.14% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.40% | 88.81% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.39% | 94.97% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.28% | 93.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.25% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.83% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.82% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.76% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.42% | 91.07% |
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 | 162925890 |
| LOTUS | LTS0143583 |
| wikiData | Q105341089 |