17-(5,6-Dimethylheptan-2-yl)-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 6c097fcc-d06d-443a-ae4c-7fd6c22ad199 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17-19,21,25-26,28H,6-7,9,11-16H2,1-5H3 |
| InChI Key | FYGDBMTUASHJML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 6.69 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylheptan-2-yl)-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/63b2bb40-8599-11ee-9ca7-dba692f1f6b4.jpg "2D Structure of 17-(5,6-Dimethylheptan-2-yl)-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8158 | 81.58% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6267 | 62.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8036 | 80.36% |
| P-glycoprotein inhibitior | - | 0.4785 | 47.85% |
| P-glycoprotein substrate | + | 0.6192 | 61.92% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 0.5581 | 55.81% |
| CYP2D6 substrate | + | 0.4478 | 44.78% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.8706 | 87.06% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.6009 | 60.09% |
| CYP2C8 inhibition | - | 0.7216 | 72.16% |
| CYP inhibitory promiscuity | - | 0.8050 | 80.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.5607 | 56.07% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7666 | 76.66% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5649 | 56.49% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8221 | 82.21% |
| Acute Oral Toxicity (c) | III | 0.7315 | 73.15% |
| Estrogen receptor binding | + | 0.9169 | 91.69% |
| Androgen receptor binding | + | 0.8316 | 83.16% |
| Thyroid receptor binding | + | 0.8049 | 80.49% |
| Glucocorticoid receptor binding | + | 0.7560 | 75.60% |
| Aromatase binding | - | 0.5750 | 57.50% |
| PPAR gamma | + | 0.6661 | 66.61% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.37% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.75% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.33% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.00% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.46% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.15% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.61% | 95.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.82% | 89.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.21% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.18% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.44% | 95.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.86% | 99.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.83% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.10% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.03% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.17% | 97.93% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.09% | 93.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.75% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 540487 |
| LOTUS | LTS0056393 |
| wikiData | Q104166895 |