17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,15-diol
| Internal ID | f320d736-9c2b-4fe8-abd7-10cd808348ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,15-diol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CC(C2=C3CCC4C(=C)C(CCC4(C3CCC12C)C)O)O |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CC(C2=C3CCC4C(=C)C(CCC4(C3CCC12C)C)O)O |
| InChI | InChI=1S/C29H48O2/c1-17(2)18(3)8-9-19(4)24-16-26(31)27-21-10-11-22-20(5)25(30)13-15-28(22,6)23(21)12-14-29(24,27)7/h17-19,22-26,30-31H,5,8-16H2,1-4,6-7H3 |
| InChI Key | DHNHSTJJCDCEIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,15-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c4176790-8302-11ee-a5c7-dfd8ea77364d.jpg "2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,15-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5345 | 53.45% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5311 | 53.11% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4730 | 47.30% |
| P-glycoprotein inhibitior | - | 0.6002 | 60.02% |
| P-glycoprotein substrate | - | 0.5950 | 59.50% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.7714 | 77.14% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.8936 | 89.36% |
| CYP2C8 inhibition | - | 0.7486 | 74.86% |
| CYP inhibitory promiscuity | - | 0.5587 | 55.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5651 | 56.51% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6545 | 65.45% |
| skin sensitisation | + | 0.4908 | 49.08% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8718 | 87.18% |
| Acute Oral Toxicity (c) | III | 0.5414 | 54.14% |
| Estrogen receptor binding | + | 0.7857 | 78.57% |
| Androgen receptor binding | + | 0.7424 | 74.24% |
| Thyroid receptor binding | + | 0.6506 | 65.06% |
| Glucocorticoid receptor binding | + | 0.7711 | 77.11% |
| Aromatase binding | + | 0.6088 | 60.88% |
| PPAR gamma | - | 0.5446 | 54.46% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.06% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.78% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 93.15% | 99.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.95% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.75% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.33% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.73% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.75% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.69% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.61% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.68% | 95.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.63% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.23% | 96.43% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.90% | 97.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.71% | 95.50% |
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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| PubChem | 73810132 |
| LOTUS | LTS0132970 |
| wikiData | Q104980410 |