(3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 4179480d-d24d-423d-83ff-9859c3f9fe1c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(CCC4(C3CCC12C)C)O |
| SMILES (Isomeric) | C[C@@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O |
| InChI | InChI=1S/C28H42O/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/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/b8-7+/t19-,20-,22-,24+,26-,27-,28+/m0/s1 |
| InChI Key | SHHHPKBCWIDXJY-JSKVMFRISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/358f5de0-8588-11ee-8781-ab33c46c575a.jpg "2D Structure of (3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6642 | 66.42% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | + | 0.6855 | 68.55% |
| P-glycoprotein substrate | - | 0.7862 | 78.62% |
| CYP3A4 substrate | + | 0.6036 | 60.36% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.7044 | 70.44% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7954 | 79.54% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8407 | 84.07% |
| Androgen receptor binding | + | 0.6433 | 64.33% |
| Thyroid receptor binding | + | 0.7351 | 73.51% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | - | 0.5192 | 51.92% |
| PPAR gamma | + | 0.5506 | 55.06% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 96.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.21% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.96% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.44% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.34% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.76% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.35% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.69% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.66% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.32% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.63% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
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 | 162900893 |
| LOTUS | LTS0254933 |
| wikiData | Q105252975 |