(5R,7R,8R,9R,10R,13S,14R,17R)-7-hydroxy-17-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthrene-3,15-dione
| Internal ID | e0217cc5-0dbc-46b9-b8e6-60bae4ee95e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (5R,7R,8R,9R,10R,13S,14R,17R)-7-hydroxy-17-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthrene-3,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O6/c1-23(2)17-12-19(29)26(5)16(25(17,4)9-7-18(23)28)6-8-24(3)14(11-15(27)21(24)26)13-10-20(30)32-22(13)31/h7,9-10,14,16-17,19-21,29-30H,6,8,11-12H2,1-5H3/t14-,16+,17-,19+,20+,21+,24-,25+,26-/m0/s1 |
| InChI Key | UNNDUJZAXNGVNN-RQCGJRSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H34O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5R,7R,8R,9R,10R,13S,14R,17R)-7-hydroxy-17-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthrene-3,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4019c4f0-869e-11ee-8927-f7fb9e9944a9.jpg "2D Structure of (5R,7R,8R,9R,10R,13S,14R,17R)-7-hydroxy-17-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthrene-3,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.6886 | 68.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7797 | 77.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8234 | 82.34% |
| OATP1B3 inhibitior | + | 0.9013 | 90.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein inhibitior | - | 0.4469 | 44.69% |
| P-glycoprotein substrate | - | 0.6198 | 61.98% |
| CYP3A4 substrate | + | 0.6984 | 69.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.6689 | 66.89% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.9170 | 91.70% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.8325 | 83.25% |
| CYP2C8 inhibition | - | 0.7120 | 71.20% |
| CYP inhibitory promiscuity | - | 0.8977 | 89.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4644 | 46.44% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | + | 0.6076 | 60.76% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4643 | 46.43% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5075 | 50.75% |
| skin sensitisation | - | 0.7662 | 76.62% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6987 | 69.87% |
| Acute Oral Toxicity (c) | I | 0.8426 | 84.26% |
| Estrogen receptor binding | + | 0.8160 | 81.60% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | + | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | + | 0.8241 | 82.41% |
| Aromatase binding | + | 0.6905 | 69.05% |
| PPAR gamma | + | 0.5418 | 54.18% |
| Honey bee toxicity | - | 0.7778 | 77.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 96.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.15% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.86% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.38% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.19% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
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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| There are no matching plants. |
| PubChem | 163005971 |
| LOTUS | LTS0236786 |
| wikiData | Q105276059 |