2-Methyl-6-[4,4,10,13,14-pentamethyl-3-oxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
| Internal ID | 68e0f186-95a4-457d-9079-1ea8c0ab3479 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-6-[4,4,10,13,14-pentamethyl-3-oxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C=C3C2=CCC4C3(CCC(=O)C4(C)C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C=C3C2=CCC4C3(CCC(=O)C4(C)C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C |
| InChI | InChI=1S/C36H54O9/c1-19(9-8-10-20(2)31(42)43)21-13-16-35(6)22-11-12-25-33(3,4)26(38)14-15-34(25,5)23(22)17-27(36(21,35)7)45-32-30(41)29(40)28(39)24(18-37)44-32/h10-11,17,19,21,24-25,27-30,32,37,39-41H,8-9,12-16,18H2,1-7H3,(H,42,43) |
| InChI Key | PNDYOWJOYGHQBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O9 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-6-[4,4,10,13,14-pentamethyl-3-oxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ef262600-8594-11ee-9545-6d1303f5b776.jpg "2D Structure of 2-Methyl-6-[4,4,10,13,14-pentamethyl-3-oxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8611 | 86.11% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8867 | 88.67% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8022 | 80.22% |
| OATP1B3 inhibitior | - | 0.2801 | 28.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5442 | 54.42% |
| BSEP inhibitior | + | 0.8912 | 89.12% |
| P-glycoprotein inhibitior | + | 0.7486 | 74.86% |
| P-glycoprotein substrate | - | 0.5618 | 56.18% |
| CYP3A4 substrate | + | 0.7052 | 70.52% |
| CYP2C9 substrate | - | 0.7960 | 79.60% |
| CYP2D6 substrate | - | 0.8973 | 89.73% |
| 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 | + | 0.6258 | 62.58% |
| CYP inhibitory promiscuity | - | 0.8888 | 88.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.5128 | 51.28% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.7324 | 73.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3773 | 37.73% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7364 | 73.64% |
| skin sensitisation | - | 0.9183 | 91.83% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6163 | 61.63% |
| Acute Oral Toxicity (c) | III | 0.7134 | 71.34% |
| Estrogen receptor binding | + | 0.7363 | 73.63% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7318 | 73.18% |
| Aromatase binding | + | 0.7286 | 72.86% |
| PPAR gamma | + | 0.6967 | 69.67% |
| Honey bee toxicity | - | 0.7056 | 70.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 | 99.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.63% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.97% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.10% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.68% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.11% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.59% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.19% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.87% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.77% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.96% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.48% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.62% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.49% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.46% | 92.50% |
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 | 74949457 |
| LOTUS | LTS0049255 |
| wikiData | Q104195081 |