17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
| Internal ID | c40a86cb-f1a5-428b-b315-d77dffd10282 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O6/c1-26(2)21-10-9-18-19(28(21,5)15-20(31)24(26)33)14-22(32)30(7)17(12-13-29(18,30)6)16-8-11-23(27(3,4)35)36-25(16)34/h14,16-18,20-25,31-35H,8-13,15H2,1-7H3 |
| InChI Key | ZGSKFHCIYIXUFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ba3cda70-81fa-11ee-bdd4-2be2afb3b043.jpg "2D Structure of 17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | - | 0.6698 | 66.98% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7698 | 76.98% |
| OATP2B1 inhibitior | - | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.8173 | 81.73% |
| P-glycoprotein inhibitior | - | 0.5559 | 55.59% |
| P-glycoprotein substrate | - | 0.6462 | 64.62% |
| CYP3A4 substrate | + | 0.6947 | 69.47% |
| CYP2C9 substrate | - | 0.6008 | 60.08% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | - | 0.8484 | 84.84% |
| CYP2C9 inhibition | - | 0.8850 | 88.50% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8659 | 86.59% |
| CYP2C8 inhibition | + | 0.6256 | 62.56% |
| CYP inhibitory promiscuity | - | 0.9210 | 92.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9467 | 94.67% |
| Skin irritation | + | 0.5136 | 51.36% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6632 | 66.32% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7844 | 78.44% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8554 | 85.54% |
| Acute Oral Toxicity (c) | III | 0.3907 | 39.07% |
| Estrogen receptor binding | + | 0.6684 | 66.84% |
| Androgen receptor binding | + | 0.7314 | 73.14% |
| Thyroid receptor binding | + | 0.5468 | 54.68% |
| Glucocorticoid receptor binding | + | 0.6805 | 68.05% |
| Aromatase binding | + | 0.6758 | 67.58% |
| PPAR gamma | + | 0.5704 | 57.04% |
| Honey bee toxicity | - | 0.7873 | 78.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.05% | 97.79% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.78% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.76% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.98% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.73% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.37% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.84% | 95.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.60% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.42% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.09% | 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 | 74073047 |
| LOTUS | LTS0022326 |
| wikiData | Q104202389 |