[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 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-5-enoate
| Internal ID | 3fe678db-0c43-4e23-a50a-a4363c23497e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 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-5-enoate |
| SMILES (Canonical) | CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C |
| InChI | InChI=1S/C36H56O8/c1-20(2)9-8-10-21(31(42)44-32-30(41)29(40)28(39)25(19-37)43-32)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-26,28-30,32,37,39-41H,8,10-19H2,1-7H3 |
| InChI Key | FDBJWQHOGLAJOW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O8 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 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-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f96c2000-8538-11ee-8cad-0929d7094832.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 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-5-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8611 | 86.11% |
| Caco-2 | - | 0.8025 | 80.25% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8867 | 88.67% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.7381 | 73.81% |
| OATP1B3 inhibitior | - | 0.2801 | 28.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5442 | 54.42% |
| BSEP inhibitior | + | 0.6127 | 61.27% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | - | 0.6931 | 69.31% |
| CYP3A4 substrate | + | 0.7021 | 70.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.8521 | 85.21% |
| CYP2C9 inhibition | - | 0.7826 | 78.26% |
| CYP2C19 inhibition | - | 0.9084 | 90.84% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.7907 | 79.07% |
| CYP2C8 inhibition | + | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | - | 0.8888 | 88.88% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.5128 | 51.28% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.5524 | 55.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3693 | 36.93% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7015 | 70.15% |
| skin sensitisation | - | 0.9183 | 91.83% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5154 | 51.54% |
| Acute Oral Toxicity (c) | III | 0.7134 | 71.34% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | + | 0.7475 | 74.75% |
| Thyroid receptor binding | - | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.7372 | 73.72% |
| Aromatase binding | + | 0.6878 | 68.78% |
| PPAR gamma | + | 0.5689 | 56.89% |
| Honey bee toxicity | - | 0.6933 | 69.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 | 97.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.35% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.19% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.49% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.33% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.78% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.35% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.33% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.52% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.58% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
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 | 162862902 |
| LOTUS | LTS0151385 |
| wikiData | Q103818902 |