17-(5,6-Dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one
| Internal ID | 9c46fb09-661e-48c4-af47-2629ea12564d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-24,30,32H,5,8-16H2,1-4,6-7H3 |
| InChI Key | UUNSVTLYXUARLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/4d7dd3e0-861c-11ee-bb97-6bb5d9ec9717.jpg "2D Structure of 17-(5,6-Dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5955 | 59.55% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7735 | 77.35% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9082 | 90.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7515 | 75.15% |
| P-glycoprotein inhibitior | - | 0.5900 | 59.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.7958 | 79.58% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.8702 | 87.02% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.9444 | 94.44% |
| CYP2C8 inhibition | - | 0.7841 | 78.41% |
| CYP inhibitory promiscuity | - | 0.7038 | 70.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9351 | 93.51% |
| Skin irritation | + | 0.6062 | 60.62% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5436 | 54.36% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5498 | 54.98% |
| skin sensitisation | - | 0.5848 | 58.48% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.4828 | 48.28% |
| Acute Oral Toxicity (c) | III | 0.5763 | 57.63% |
| Estrogen receptor binding | + | 0.8067 | 80.67% |
| Androgen receptor binding | + | 0.7472 | 74.72% |
| Thyroid receptor binding | + | 0.6299 | 62.99% |
| Glucocorticoid receptor binding | + | 0.7697 | 76.97% |
| Aromatase binding | + | 0.6585 | 65.85% |
| PPAR gamma | - | 0.5279 | 52.79% |
| Honey bee toxicity | - | 0.7614 | 76.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.34% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.97% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.85% | 93.04% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.97% | 92.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.34% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.62% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.37% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.34% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.19% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.44% | 97.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.07% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.05% | 96.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.46% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.17% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162945344 |
| LOTUS | LTS0009188 |
| wikiData | Q105279482 |