2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13-tetramethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
| Internal ID | ca5bab9c-d80b-4127-99a9-c13535bb3c1a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13-tetramethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(C2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)O |
| SMILES (Isomeric) | CC(CC(=O)CC(C)C(=O)O)C1CC(C2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)O |
| InChI | InChI=1S/C29H44O7/c1-14(9-16(30)10-15(2)26(35)36)17-11-19(32)24-23-18(31)12-21-27(3,4)22(34)7-8-28(21,5)25(23)20(33)13-29(17,24)6/h14-15,17-19,21-22,24,31-32,34H,7-13H2,1-6H3,(H,35,36) |
| InChI Key | VVXZWUASDACSNQ-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) | 132.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13-tetramethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/85e59a20-849d-11ee-9281-8ffaeadb1820.jpg "2D Structure of 2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13-tetramethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6984 | 69.84% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.5687 | 56.87% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | - | 0.4499 | 44.99% |
| P-glycoprotein inhibitior | - | 0.5615 | 56.15% |
| P-glycoprotein substrate | - | 0.5726 | 57.26% |
| CYP3A4 substrate | + | 0.6800 | 68.00% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | - | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6844 | 68.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5194 | 51.94% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6568 | 65.68% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7094 | 70.94% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6421 | 64.21% |
| Androgen receptor binding | + | 0.7117 | 71.17% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7008 | 70.08% |
| Aromatase binding | + | 0.6525 | 65.25% |
| PPAR gamma | + | 0.5497 | 54.97% |
| Honey bee toxicity | - | 0.7795 | 77.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.91% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.60% | 97.25% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 92.23% | 88.84% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.07% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.02% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.08% | 95.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.32% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.42% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.67% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.91% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.87% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.17% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
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 | 72335260 |
| LOTUS | LTS0039162 |
| wikiData | Q105297950 |