6-(3-Acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
| Internal ID | 4bd2fcfb-64e7-47bc-9d3c-74e9ed3478a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C |
| SMILES (Isomeric) | CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C |
| InChI | InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-22(36)32(8)24-20(35)14-21-29(4,5)23(41-17(3)33)9-10-30(21,6)25(24)26(37)27(38)31(19,32)7/h15-16,19,21,23,27,38H,9-14H2,1-8H3,(H,39,40) |
| InChI Key | UCVMOQJIKVEFTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O9 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-(3-Acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/837d91d0-7f64-11ee-a846-bffb98083668.jpg "2D Structure of 6-(3-Acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.7847 | 78.47% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8902 | 89.02% |
| OATP2B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | - | 0.5961 | 59.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.6060 | 60.60% |
| P-glycoprotein inhibitior | + | 0.7195 | 71.95% |
| P-glycoprotein substrate | - | 0.6080 | 60.80% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.7928 | 79.28% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.9040 | 90.40% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | - | 0.5853 | 58.53% |
| CYP inhibitory promiscuity | - | 0.8091 | 80.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6876 | 68.76% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | + | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.5846 | 58.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4850 | 48.50% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6005 | 60.05% |
| Acute Oral Toxicity (c) | IV | 0.5196 | 51.96% |
| Estrogen receptor binding | + | 0.6466 | 64.66% |
| Androgen receptor binding | + | 0.7048 | 70.48% |
| Thyroid receptor binding | + | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | + | 0.7625 | 76.25% |
| Aromatase binding | + | 0.7665 | 76.65% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.7235 | 72.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6190 | 61.90% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.56% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.04% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.32% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.56% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.65% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.47% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.10% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.81% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.14% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 80.95% | 97.50% |
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 | 162955419 |
| LOTUS | LTS0037444 |
| wikiData | Q104198065 |