17-(5,6-Dimethylhept-3-en-2-yl)-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
| Internal ID | a75e975e-f335-4cb2-8c4a-18a27524c4a4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-11,16-21,23-24,26,29-30H,12-15H2,1-6H3 |
| InChI Key | CGFULCPZWJDTKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/db04a2c0-85a5-11ee-a446-15384ef59a97.jpg "2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5952 | 59.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7613 | 76.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9791 | 97.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5156 | 51.56% |
| P-glycoprotein inhibitior | - | 0.5207 | 52.07% |
| P-glycoprotein substrate | - | 0.5356 | 53.56% |
| CYP3A4 substrate | + | 0.7122 | 71.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.8979 | 89.79% |
| CYP2C19 inhibition | - | 0.9164 | 91.64% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | - | 0.6543 | 65.43% |
| CYP inhibitory promiscuity | - | 0.7708 | 77.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5247 | 52.47% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9693 | 96.93% |
| Skin irritation | + | 0.7039 | 70.39% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.6798 | 67.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5444 | 54.44% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.5343 | 53.43% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | III | 0.7256 | 72.56% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.7285 | 72.85% |
| Thyroid receptor binding | + | 0.6894 | 68.94% |
| Glucocorticoid receptor binding | + | 0.6509 | 65.09% |
| Aromatase binding | + | 0.5441 | 54.41% |
| PPAR gamma | + | 0.5457 | 54.57% |
| Honey bee toxicity | - | 0.6503 | 65.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.63% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.40% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.41% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.24% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.83% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.95% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
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 | 73315290 |
| LOTUS | LTS0203764 |
| wikiData | Q103817716 |