10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | d26e6eb1-6f77-47a0-89a8-92bf7086513c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h9-10,14,18,20,22,24-25,29H,3,7-8,11-13,15-17H2,1-2,4-6H3 |
| InChI Key | BTLPIYPELDQANI-UHFFFAOYSA-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 | 7.50 |
| Atomic LogP (AlogP) | 7.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/54e77920-830f-11ee-aecb-ff14f69ec96b.jpg "2D Structure of 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7650 | 76.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8240 | 82.40% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8636 | 86.36% |
| P-glycoprotein inhibitior | + | 0.6324 | 63.24% |
| P-glycoprotein substrate | + | 0.6142 | 61.42% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.9282 | 92.82% |
| CYP2C8 inhibition | + | 0.4737 | 47.37% |
| CYP inhibitory promiscuity | - | 0.7021 | 70.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9729 | 97.29% |
| Skin irritation | + | 0.5493 | 54.93% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7966 | 79.66% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5548 | 55.48% |
| skin sensitisation | + | 0.6283 | 62.83% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7011 | 70.11% |
| Acute Oral Toxicity (c) | I | 0.7707 | 77.07% |
| Estrogen receptor binding | + | 0.8422 | 84.22% |
| Androgen receptor binding | + | 0.7454 | 74.54% |
| Thyroid receptor binding | + | 0.8246 | 82.46% |
| Glucocorticoid receptor binding | + | 0.8481 | 84.81% |
| Aromatase binding | - | 0.4841 | 48.41% |
| PPAR gamma | + | 0.5699 | 56.99% |
| Honey bee toxicity | - | 0.7462 | 74.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 99.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.17% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.43% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.23% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.92% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.92% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.20% | 92.62% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.01% | 98.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.41% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.12% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.03% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051307 |
| LOTUS | LTS0026513 |
| wikiData | Q104945720 |