17-[1-(6-ethoxy-2,5-dimethyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 0442f531-0063-4dfb-b5d4-7196eea61e70 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[1-(6-ethoxy-2,5-dimethyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H56O3/c1-10-35-28-21(2)13-20-33(9,36-28)22(3)23-14-18-32(8)25-11-12-26-29(4,5)27(34)16-17-30(26,6)24(25)15-19-31(23,32)7/h21-23,26-28,34H,10-20H2,1-9H3 |
| InChI Key | NMVFHEIVSJMPPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O3 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 8.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-[1-(6-ethoxy-2,5-dimethyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d985a1d0-86d4-11ee-91b6-1fec9b867ae4.jpg "2D Structure of 17-[1-(6-ethoxy-2,5-dimethyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5173 | 51.73% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7308 | 73.08% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9728 | 97.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8027 | 80.27% |
| P-glycoprotein inhibitior | - | 0.4333 | 43.33% |
| P-glycoprotein substrate | - | 0.6655 | 66.55% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7707 | 77.07% |
| CYP3A4 inhibition | - | 0.5814 | 58.14% |
| CYP2C9 inhibition | - | 0.6908 | 69.08% |
| CYP2C19 inhibition | - | 0.7115 | 71.15% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.8532 | 85.32% |
| CYP2C8 inhibition | + | 0.5370 | 53.70% |
| CYP inhibitory promiscuity | - | 0.5725 | 57.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6600 | 66.00% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.5846 | 58.46% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6779 | 67.79% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7718 | 77.18% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.5813 | 58.13% |
| Estrogen receptor binding | + | 0.7117 | 71.17% |
| Androgen receptor binding | + | 0.7680 | 76.80% |
| Thyroid receptor binding | + | 0.6326 | 63.26% |
| Glucocorticoid receptor binding | + | 0.8032 | 80.32% |
| Aromatase binding | + | 0.6934 | 69.34% |
| PPAR gamma | + | 0.5630 | 56.30% |
| Honey bee toxicity | - | 0.6953 | 69.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.37% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.14% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.71% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.54% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.32% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.17% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.61% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.40% | 85.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.32% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162902437 |
| LOTUS | LTS0259669 |
| wikiData | Q104172644 |