[2-hydroxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl 3-hydroxybutanoate
| Internal ID | b1437c34-7c83-4f8c-9d67-dfe04cdf21ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids |
| IUPAC Name | [2-hydroxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl 3-hydroxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OCC1(CCC2C3(CCCC(C3CCC2(C1C=CC4=CC(=O)OC4O)C)(C)C)C)O)O |
| SMILES (Isomeric) | CC(CC(=O)OCC1(CCC2C3(CCCC(C3CCC2(C1C=CC4=CC(=O)OC4O)C)(C)C)C)O)O |
| InChI | InChI=1S/C29H44O7/c1-18(30)15-23(31)35-17-29(34)14-10-21-27(4)12-6-11-26(2,3)20(27)9-13-28(21,5)22(29)8-7-19-16-24(32)36-25(19)33/h7-8,16,18,20-22,25,30,33-34H,6,9-15,17H2,1-5H3 |
| InChI Key | VEEYNOVEZPHQEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2-hydroxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4e982a60-7f6e-11ee-973a-9b48fadab79a.jpg "2D Structure of [2-hydroxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl 3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | - | 0.7043 | 70.43% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8622 | 86.22% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5689 | 56.89% |
| BSEP inhibitior | + | 0.9523 | 95.23% |
| P-glycoprotein inhibitior | - | 0.4290 | 42.90% |
| P-glycoprotein substrate | - | 0.6317 | 63.17% |
| CYP3A4 substrate | + | 0.6982 | 69.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.6216 | 62.16% |
| CYP2C9 inhibition | - | 0.6299 | 62.99% |
| CYP2C19 inhibition | - | 0.8731 | 87.31% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8158 | 81.58% |
| CYP2C8 inhibition | + | 0.4586 | 45.86% |
| CYP inhibitory promiscuity | - | 0.8358 | 83.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5378 | 53.78% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | + | 0.6002 | 60.02% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4850 | 48.50% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6634 | 66.34% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6333 | 63.33% |
| Acute Oral Toxicity (c) | I | 0.4469 | 44.69% |
| Estrogen receptor binding | + | 0.8342 | 83.42% |
| Androgen receptor binding | + | 0.6224 | 62.24% |
| Thyroid receptor binding | + | 0.5692 | 56.92% |
| Glucocorticoid receptor binding | + | 0.8284 | 82.84% |
| Aromatase binding | + | 0.7825 | 78.25% |
| PPAR gamma | + | 0.5779 | 57.79% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 96.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.87% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.52% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.72% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.13% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.53% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 81.15% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.10% | 92.95% |
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 | 85136208 |
| LOTUS | LTS0130139 |
| wikiData | Q105284550 |