3-Hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 53330738-c42d-499f-9cf8-1ef6eb2b18a5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 3-hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC(C)C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C26H40O2/c1-16(2)6-7-17(3)20-8-9-21-24-22(11-13-26(20,21)5)25(4)12-10-19(27)14-18(25)15-23(24)28/h6-7,15-17,19-22,24,27H,8-14H2,1-5H3 |
| InChI Key | JJMODZRVBRGXDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O2 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/421c61f0-85f8-11ee-97c1-014581df1a4f.jpg "2D Structure of 3-Hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6431 | 64.31% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7147 | 71.47% |
| P-glycoprotein inhibitior | + | 0.6107 | 61.07% |
| P-glycoprotein substrate | - | 0.5838 | 58.38% |
| CYP3A4 substrate | + | 0.7055 | 70.55% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | - | 0.7670 | 76.70% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4815 | 48.15% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9739 | 97.39% |
| Skin irritation | + | 0.6529 | 65.29% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6599 | 65.99% |
| skin sensitisation | + | 0.6009 | 60.09% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7638 | 76.38% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | + | 0.8735 | 87.35% |
| Androgen receptor binding | + | 0.8487 | 84.87% |
| Thyroid receptor binding | + | 0.6768 | 67.68% |
| Glucocorticoid receptor binding | + | 0.7785 | 77.85% |
| Aromatase binding | - | 0.5800 | 58.00% |
| PPAR gamma | - | 0.6090 | 60.90% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.07% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.27% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.19% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.46% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.42% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.17% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.99% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.80% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.57% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.83% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052319 |
| LOTUS | LTS0266147 |
| wikiData | Q105129730 |