10,13-Dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | fe06a15d-e653-4e04-b22b-6efde6eac979 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| SMILES (Isomeric) | CC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| InChI | InChI=1S/C26H40O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,16-18,21-24H,8-15H2,1-5H3 |
| InChI Key | FFRFYWBYDZTBDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d9923940-86a3-11ee-8441-7ff37023c42e.jpg "2D Structure of 10,13-Dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7061 | 70.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5646 | 56.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9775 | 97.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | + | 0.7894 | 78.94% |
| P-glycoprotein substrate | - | 0.8385 | 83.85% |
| CYP3A4 substrate | + | 0.7369 | 73.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.6184 | 61.84% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | - | 0.8835 | 88.35% |
| CYP2C8 inhibition | - | 0.9111 | 91.11% |
| CYP inhibitory promiscuity | - | 0.7460 | 74.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4624 | 46.24% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | + | 0.6774 | 67.74% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6444 | 64.44% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7092 | 70.92% |
| skin sensitisation | + | 0.8255 | 82.55% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8959 | 89.59% |
| Acute Oral Toxicity (c) | III | 0.7209 | 72.09% |
| Estrogen receptor binding | + | 0.9231 | 92.31% |
| Androgen receptor binding | + | 0.8731 | 87.31% |
| Thyroid receptor binding | + | 0.8034 | 80.34% |
| Glucocorticoid receptor binding | + | 0.8469 | 84.69% |
| Aromatase binding | - | 0.5317 | 53.17% |
| PPAR gamma | + | 0.5537 | 55.37% |
| Honey bee toxicity | - | 0.7266 | 72.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 97.20% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.09% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.52% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.14% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.85% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.40% | 80.96% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.29% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.98% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.84% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.35% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.11% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.24% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.45% | 93.40% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.21% | 99.18% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.11% | 93.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.90% | 93.99% |
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 | 162926286 |
| LOTUS | LTS0090913 |
| wikiData | Q104994628 |