17-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-1-hydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | e7d1d3f2-e29c-480c-8570-81c98f58a09d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-1-hydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CCC(CC(C(C)C1CCC2C1(CC=C3C2CCC4=CC(=O)CC(C43C)O)C)O)C(C)C |
| SMILES (Isomeric) | CCC(CC(C(C)C1CCC2C1(CC=C3C2CCC4=CC(=O)CC(C43C)O)C)O)C(C)C |
| InChI | InChI=1S/C29H46O3/c1-7-19(17(2)3)14-26(31)18(4)23-10-11-24-22-9-8-20-15-21(30)16-27(32)29(20,6)25(22)12-13-28(23,24)5/h12,15,17-19,22-24,26-27,31-32H,7-11,13-14,16H2,1-6H3 |
| InChI Key | WYYJPXGEABMVGW-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 | 6.10 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-1-hydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ee28d500-85be-11ee-8b67-e1be86e0fc5c.jpg "2D Structure of 17-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-1-hydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5190 | 51.90% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6214 | 62.14% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8375 | 83.75% |
| OATP1B3 inhibitior | + | 0.9885 | 98.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8224 | 82.24% |
| P-glycoprotein inhibitior | + | 0.6503 | 65.03% |
| P-glycoprotein substrate | + | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7869 | 78.69% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.8661 | 86.61% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.9138 | 91.38% |
| CYP2C8 inhibition | + | 0.4552 | 45.52% |
| CYP inhibitory promiscuity | - | 0.5727 | 57.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9771 | 97.71% |
| Skin irritation | + | 0.6742 | 67.42% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4744 | 47.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7024 | 70.24% |
| skin sensitisation | - | 0.6407 | 64.07% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8899 | 88.99% |
| Acute Oral Toxicity (c) | I | 0.6110 | 61.10% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.8267 | 82.67% |
| Thyroid receptor binding | + | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | + | 0.8160 | 81.60% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.5386 | 53.86% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.00% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.44% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.78% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.39% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.66% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.54% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.08% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.70% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.29% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.01% | 94.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.43% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163035006 |
| LOTUS | LTS0163501 |
| wikiData | Q105322813 |