4-(13-acetyloxy-4,4,10,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic acid
| Internal ID | 7fec89fa-6853-4180-8491-16dd26841a12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-(13-acetyloxy-4,4,10,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic acid |
| SMILES (Canonical) | CC(=O)OC12CC(=O)C3=C(C1(C(=O)CC2C(C)(CCC(=O)O)O)C)C(=O)CC4C3(CCC(=O)C4(C)C)C |
| SMILES (Isomeric) | CC(=O)OC12CC(=O)C3=C(C1(C(=O)CC2C(C)(CCC(=O)O)O)C)C(=O)CC4C3(CCC(=O)C4(C)C)C |
| InChI | InChI=1S/C28H36O9/c1-14(29)37-28-13-16(31)22-23(15(30)11-17-24(2,3)19(32)7-9-25(17,22)4)27(28,6)20(33)12-18(28)26(5,36)10-8-21(34)35/h17-18,36H,7-13H2,1-6H3,(H,34,35) |
| InChI Key | KKOBUWSLPYWAMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O9 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-(13-acetyloxy-4,4,10,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/88c32500-8006-11ee-8385-4d02c5a5312a.jpg "2D Structure of 4-(13-acetyloxy-4,4,10,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6875 | 68.75% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8692 | 86.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8515 | 85.15% |
| OATP1B3 inhibitior | - | 0.4302 | 43.02% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.8050 | 80.50% |
| P-glycoprotein inhibitior | + | 0.6292 | 62.92% |
| P-glycoprotein substrate | - | 0.6523 | 65.23% |
| CYP3A4 substrate | + | 0.6607 | 66.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9130 | 91.30% |
| CYP3A4 inhibition | - | 0.7826 | 78.26% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.8971 | 89.71% |
| CYP2D6 inhibition | - | 0.9634 | 96.34% |
| CYP1A2 inhibition | - | 0.8630 | 86.30% |
| CYP2C8 inhibition | + | 0.5683 | 56.83% |
| CYP inhibitory promiscuity | - | 0.8623 | 86.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6558 | 65.58% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.8695 | 86.95% |
| Skin irritation | + | 0.6821 | 68.21% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5249 | 52.49% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6893 | 68.93% |
| skin sensitisation | - | 0.7837 | 78.37% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7827 | 78.27% |
| Acute Oral Toxicity (c) | I | 0.7735 | 77.35% |
| Estrogen receptor binding | + | 0.6643 | 66.43% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | + | 0.7489 | 74.89% |
| PPAR gamma | + | 0.6212 | 62.12% |
| Honey bee toxicity | - | 0.7540 | 75.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 | 97.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.42% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.80% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.15% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.81% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 86.33% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.56% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.60% | 92.68% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.63% | 97.79% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.84% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.50% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.56% | 82.69% |
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 | 163064687 |
| LOTUS | LTS0259127 |
| wikiData | Q104170357 |