(2,4,5-Trihydroxyoxan-3-yl) 5-hydroxy-6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-6-enoate
| Internal ID | 2ca33140-76a6-47f9-8a86-5b3d101f274f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2,4,5-trihydroxyoxan-3-yl) 5-hydroxy-6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-6-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54O8/c1-19(2)24(36)10-8-20(30(40)43-29-28(39)25(37)18-42-31(29)41)21-12-16-35(7)23-9-11-26-32(3,4)27(38)14-15-33(26,5)22(23)13-17-34(21,35)6/h20-21,24-26,28-29,31,36-37,39,41H,1,8-18H2,2-7H3 |
| InChI Key | MDOFKFYGVBTDAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2,4,5-Trihydroxyoxan-3-yl) 5-hydroxy-6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-6-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1aec0030-8312-11ee-94f0-61d587e3ecdf.jpg "2D Structure of (2,4,5-Trihydroxyoxan-3-yl) 5-hydroxy-6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-6-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9346 | 93.46% |
| Caco-2 | - | 0.7866 | 78.66% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8500 | 85.00% |
| OATP2B1 inhibitior | - | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.7923 | 79.23% |
| OATP1B3 inhibitior | + | 0.8421 | 84.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7100 | 71.00% |
| BSEP inhibitior | - | 0.7341 | 73.41% |
| P-glycoprotein inhibitior | + | 0.6810 | 68.10% |
| P-glycoprotein substrate | + | 0.5833 | 58.33% |
| CYP3A4 substrate | + | 0.7282 | 72.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | - | 0.7683 | 76.83% |
| CYP2C9 inhibition | - | 0.7401 | 74.01% |
| CYP2C19 inhibition | - | 0.9013 | 90.13% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.8559 | 85.59% |
| CYP2C8 inhibition | + | 0.6479 | 64.79% |
| CYP inhibitory promiscuity | - | 0.9475 | 94.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7011 | 70.11% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | + | 0.5116 | 51.16% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | + | 0.5268 | 52.68% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6550 | 65.50% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6181 | 61.81% |
| skin sensitisation | - | 0.8710 | 87.10% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.5219 | 52.19% |
| Estrogen receptor binding | + | 0.6678 | 66.78% |
| Androgen receptor binding | + | 0.7427 | 74.27% |
| Thyroid receptor binding | - | 0.5334 | 53.34% |
| Glucocorticoid receptor binding | + | 0.6881 | 68.81% |
| Aromatase binding | + | 0.6899 | 68.99% |
| PPAR gamma | + | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.6858 | 68.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.44% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.10% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.45% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.72% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.52% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.81% | 93.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.74% | 98.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.51% | 82.69% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.02% | 92.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.74% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.57% | 90.71% |
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 | 162902734 |
| LOTUS | LTS0185757 |
| wikiData | Q104171583 |