(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | 49a427b6-dc04-424c-b611-6fc9a2ae7836 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)OO)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)OO)C)C |
| InChI | InChI=1S/C28H42O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(30-29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1 |
| InChI Key | FJKLGGRFXVSQLY-CMNOFMQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O2 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/f4e3abf0-84e1-11ee-9794-690f11639543.jpg "2D Structure of (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5815 | 58.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6318 | 63.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7807 | 78.07% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9294 | 92.94% |
| P-glycoprotein inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein substrate | - | 0.5724 | 57.24% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.7729 | 77.29% |
| CYP3A4 inhibition | - | 0.7599 | 75.99% |
| CYP2C9 inhibition | - | 0.7754 | 77.54% |
| CYP2C19 inhibition | - | 0.5401 | 54.01% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.7262 | 72.62% |
| CYP2C8 inhibition | + | 0.5421 | 54.21% |
| CYP inhibitory promiscuity | - | 0.5739 | 57.39% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5018 | 50.18% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3802 | 38.02% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.5832 | 58.32% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.6793 | 67.93% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.7201 | 72.01% |
| Thyroid receptor binding | + | 0.6915 | 69.15% |
| Glucocorticoid receptor binding | + | 0.7346 | 73.46% |
| Aromatase binding | - | 0.5545 | 55.45% |
| PPAR gamma | + | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.7183 | 71.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 97.92% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.84% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.30% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.06% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.34% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.36% | 83.57% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.85% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.29% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 81.81% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.23% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.48% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.19% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.09% | 98.03% |
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 | 162928067 |
| LOTUS | LTS0020823 |
| wikiData | Q104996113 |