(3,4,5-Trihydroxyoxan-2-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 | e243b436-5d35-405e-9142-d2c87d6971bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3,4,5-trihydroxyoxan-2-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) | CC(=C)C(CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O)O |
| SMILES (Isomeric) | CC(=C)C(CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O)O |
| InChI | InChI=1S/C35H54O8/c1-19(2)24(36)10-8-20(30(41)43-31-29(40)28(39)25(37)18-42-31)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/h20-21,24-26,28-29,31,36-37,39-40H,1,8-18H2,2-7H3 |
| InChI Key | GJVCIBWZBCDVEX-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 (3,4,5-Trihydroxyoxan-2-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/2023/11/247bc6d0-80d8-11ee-a855-55e575ac706a.jpg "2D Structure of (3,4,5-Trihydroxyoxan-2-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 | + | 0.8964 | 89.64% |
| Caco-2 | - | 0.7959 | 79.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8554 | 85.54% |
| OATP2B1 inhibitior | - | 0.5708 | 57.08% |
| OATP1B1 inhibitior | + | 0.8043 | 80.43% |
| OATP1B3 inhibitior | + | 0.8451 | 84.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6850 | 68.50% |
| BSEP inhibitior | - | 0.6074 | 60.74% |
| P-glycoprotein inhibitior | + | 0.6700 | 67.00% |
| P-glycoprotein substrate | + | 0.5299 | 52.99% |
| CYP3A4 substrate | + | 0.7258 | 72.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.7512 | 75.12% |
| CYP2C9 inhibition | - | 0.7453 | 74.53% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.8334 | 83.34% |
| CYP2C8 inhibition | + | 0.6471 | 64.71% |
| CYP inhibitory promiscuity | - | 0.9326 | 93.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7006 | 70.06% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | + | 0.5686 | 56.86% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | + | 0.5268 | 52.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3994 | 39.94% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6376 | 63.76% |
| skin sensitisation | - | 0.8928 | 89.28% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5780 | 57.80% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.7002 | 70.02% |
| Androgen receptor binding | + | 0.7436 | 74.36% |
| Thyroid receptor binding | - | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.6924 | 69.24% |
| Aromatase binding | + | 0.6881 | 68.81% |
| PPAR gamma | + | 0.5863 | 58.63% |
| Honey bee toxicity | - | 0.6805 | 68.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 97.40% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.83% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.04% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.00% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.79% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.63% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.24% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.04% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.60% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.03% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.72% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.23% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.78% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.70% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.32% | 94.00% |
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 | 73086358 |
| LOTUS | LTS0018642 |
| wikiData | Q105009568 |