(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | ff870d76-c753-41a2-b8b8-cb0a21108204 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@]3(C=CC(=O)C4)C)C |
| 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/h13,15,18,20-21,23-26H,3,7-12,14,16-17H2,1-2,4-6H3/t20-,21+,23+,24-,25+,26+,27-,28-/m1/s1 |
| InChI Key | KPTGMDRVLSGBME-HFTGCAPLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 7.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/19f65d90-87bb-11ee-8332-997ed8b607bb.jpg "2D Structure of (5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.4913 | 49.13% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4861 | 48.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7901 | 79.01% |
| OATP1B3 inhibitior | - | 0.3477 | 34.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8939 | 89.39% |
| P-glycoprotein inhibitior | + | 0.6596 | 65.96% |
| P-glycoprotein substrate | - | 0.5654 | 56.54% |
| CYP3A4 substrate | + | 0.7326 | 73.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8534 | 85.34% |
| CYP2C9 inhibition | - | 0.8729 | 87.29% |
| CYP2C19 inhibition | - | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.8368 | 83.68% |
| CYP2C8 inhibition | - | 0.7841 | 78.41% |
| CYP inhibitory promiscuity | - | 0.6477 | 64.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | + | 0.5729 | 57.29% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4832 | 48.32% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5541 | 55.41% |
| skin sensitisation | + | 0.8267 | 82.67% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8698 | 86.98% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.9050 | 90.50% |
| Androgen receptor binding | + | 0.8013 | 80.13% |
| Thyroid receptor binding | + | 0.7034 | 70.34% |
| Glucocorticoid receptor binding | + | 0.8926 | 89.26% |
| Aromatase binding | + | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6695 | 66.95% |
| Honey bee toxicity | - | 0.7749 | 77.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 98.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.61% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.09% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.10% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.70% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.44% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 89.82% | 89.76% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.82% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.92% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.51% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.22% | 95.89% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.96% | 97.63% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.61% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.35% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.67% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.63% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.64% | 85.11% |
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 | 163040504 |
| LOTUS | LTS0107104 |
| wikiData | Q105144376 |