17-(5,6-dimethylhepta-3,5-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
| Internal ID | 6d88e80d-55b9-4a5b-ba9e-3fcd78754e11 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 17-(5,6-dimethylhepta-3,5-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol |
| SMILES (Canonical) | CC(C=CC(=C(C)C)C)C1CCC2C1(CCC3C2=CC=C4C3(CC(CC4)O)C)C |
| SMILES (Isomeric) | CC(C=CC(=C(C)C)C)C1CCC2C1(CCC3C2=CC=C4C3(CC(CC4)O)C)C |
| InChI | InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-13-14-25-23-12-10-21-9-11-22(29)17-28(21,6)26(23)15-16-27(24,25)5/h7-8,10,12,20,22,24-26,29H,9,11,13-17H2,1-6H3 |
| InChI Key | UDJPNKZCBLLFEF-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 | 7.80 |
| Atomic LogP (AlogP) | 7.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhepta-3,5-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1dc8e3d0-8540-11ee-8099-8da4d8d44b70.jpg "2D Structure of 17-(5,6-dimethylhepta-3,5-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6764 | 67.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7322 | 73.22% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8473 | 84.73% |
| P-glycoprotein inhibitior | + | 0.7543 | 75.43% |
| P-glycoprotein substrate | - | 0.5706 | 57.06% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| 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 | - | 0.6720 | 67.20% |
| 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 | - | 0.9818 | 98.18% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7863 | 78.63% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5014 | 50.14% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7906 | 79.06% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8931 | 89.31% |
| Androgen receptor binding | + | 0.6199 | 61.99% |
| Thyroid receptor binding | + | 0.7362 | 73.62% |
| Glucocorticoid receptor binding | + | 0.7333 | 73.33% |
| Aromatase binding | - | 0.5207 | 52.07% |
| PPAR gamma | + | 0.6044 | 60.44% |
| Honey bee toxicity | - | 0.8143 | 81.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.20% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.73% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.65% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.85% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.36% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.02% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.06% | 80.96% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.81% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.67% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.50% | 89.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.12% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.61% | 98.10% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.61% | 99.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.52% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.46% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.08% | 88.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162928432 |
| LOTUS | LTS0109291 |
| wikiData | Q105270395 |