[4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | ab866c3c-91b3-4db6-b5f4-8461c12d7e3e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(CCC(=O)C3(C)C)C)C4(C1(C(CC4=O)C5(CCC(=O)O5)C)C)C |
| SMILES (Isomeric) | CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(CCC(=O)C3(C)C)C)C4(C1(C(CC4=O)C5(CCC(=O)O5)C)C)C |
| InChI | InChI=1S/C29H36O8/c1-14(30)36-24-23(35)22-21(15(31)12-16-25(2,3)18(32)8-10-26(16,22)4)29(7)19(33)13-17(28(24,29)6)27(5)11-9-20(34)37-27/h16-17,24H,8-13H2,1-7H3 |
| InChI Key | LMCIRPXPVHLDCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O8 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/df6555d0-81ad-11ee-b175-2572d4918bb2.jpg "2D Structure of [4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6608 | 66.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8085 | 80.85% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | - | 0.2642 | 26.42% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8106 | 81.06% |
| P-glycoprotein inhibitior | + | 0.8028 | 80.28% |
| P-glycoprotein substrate | - | 0.7250 | 72.50% |
| CYP3A4 substrate | + | 0.6679 | 66.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.5571 | 55.71% |
| CYP2C9 inhibition | - | 0.7936 | 79.36% |
| CYP2C19 inhibition | - | 0.7515 | 75.15% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.8152 | 81.52% |
| CYP2C8 inhibition | + | 0.5293 | 52.93% |
| CYP inhibitory promiscuity | - | 0.7655 | 76.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8915 | 89.15% |
| Skin irritation | - | 0.5597 | 55.97% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4943 | 49.43% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7997 | 79.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | III | 0.5571 | 55.71% |
| Estrogen receptor binding | + | 0.6813 | 68.13% |
| Androgen receptor binding | + | 0.7042 | 70.42% |
| Thyroid receptor binding | + | 0.6623 | 66.23% |
| Glucocorticoid receptor binding | + | 0.8052 | 80.52% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | + | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.7093 | 70.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.04% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.01% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.69% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.14% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.76% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.26% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
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 | 162983216 |
| LOTUS | LTS0017387 |
| wikiData | Q104171086 |