4-(4,4,10,13,14-Pentamethyl-3,7,11,12,16-pentaoxo-1,2,5,6,15,17-hexahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
| Internal ID | 543f211b-7237-473c-8b0c-26e80cfecb04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-(4,4,10,13,14-pentamethyl-3,7,11,12,16-pentaoxo-1,2,5,6,15,17-hexahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid |
| SMILES (Canonical) | CC(CCC(=O)O)C1C(=O)CC2(C1(C(=O)C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | CC(CCC(=O)O)C1C(=O)CC2(C1(C(=O)C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C27H34O7/c1-13(7-8-18(31)32)19-15(29)12-26(5)20-14(28)11-16-24(2,3)17(30)9-10-25(16,4)21(20)22(33)23(34)27(19,26)6/h13,16,19H,7-12H2,1-6H3,(H,31,32) |
| InChI Key | SEOWBYMXTMBDQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O7 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(4,4,10,13,14-Pentamethyl-3,7,11,12,16-pentaoxo-1,2,5,6,15,17-hexahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f16f58f0-857f-11ee-990a-cde43cfcfe92.jpg "2D Structure of 4-(4,4,10,13,14-Pentamethyl-3,7,11,12,16-pentaoxo-1,2,5,6,15,17-hexahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.5434 | 54.34% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8611 | 86.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.8096 | 80.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.6001 | 60.01% |
| P-glycoprotein inhibitior | + | 0.6177 | 61.77% |
| P-glycoprotein substrate | - | 0.6984 | 69.84% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.8128 | 81.28% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.9319 | 93.19% |
| CYP2D6 inhibition | - | 0.9605 | 96.05% |
| CYP1A2 inhibition | - | 0.9734 | 97.34% |
| CYP2C8 inhibition | - | 0.6523 | 65.23% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6941 | 69.41% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | + | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3618 | 36.18% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5700 | 57.00% |
| skin sensitisation | - | 0.6932 | 69.32% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7524 | 75.24% |
| Acute Oral Toxicity (c) | III | 0.4253 | 42.53% |
| Estrogen receptor binding | + | 0.6200 | 62.00% |
| Androgen receptor binding | + | 0.6987 | 69.87% |
| Thyroid receptor binding | + | 0.6435 | 64.35% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | + | 0.6985 | 69.85% |
| PPAR gamma | + | 0.6604 | 66.04% |
| Honey bee toxicity | - | 0.8065 | 80.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.55% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.02% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.92% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.80% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.19% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.80% | 82.69% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.65% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.80% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.59% | 98.03% |
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 | 162931271 |
| LOTUS | LTS0252054 |
| wikiData | Q104197222 |