5-acetyloxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
| Internal ID | 740ac743-bd1d-4263-8779-67ae03c84aab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-acetyloxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)C(CC=C(C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)C(CC=C(C)C(=O)O)OC(=O)C |
| InChI | InChI=1S/C32H46O6/c1-18(28(36)37)9-10-24(38-20(3)33)19(2)21-11-16-32(8)27-22(12-15-31(21,32)7)30(6)14-13-26(35)29(4,5)25(30)17-23(27)34/h9,19,21,24-25H,10-17H2,1-8H3,(H,36,37) |
| InChI Key | FINNNLBIZLVZCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-acetyloxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d50125c0-8566-11ee-8650-637c2781a94d.jpg "2D Structure of 5-acetyloxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7143 | 71.43% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.7587 | 75.87% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8811 | 88.11% |
| P-glycoprotein inhibitior | + | 0.8031 | 80.31% |
| P-glycoprotein substrate | - | 0.6428 | 64.28% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9141 | 91.41% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7449 | 74.49% |
| CYP2C8 inhibition | + | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | - | 0.8075 | 80.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6786 | 67.86% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7235 | 72.35% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7726 | 77.26% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.7093 | 70.93% |
| Thyroid receptor binding | + | 0.6268 | 62.68% |
| Glucocorticoid receptor binding | + | 0.8630 | 86.30% |
| Aromatase binding | + | 0.8322 | 83.22% |
| PPAR gamma | + | 0.6926 | 69.26% |
| Honey bee toxicity | - | 0.7491 | 74.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5335 | 53.35% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 97.13% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.80% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.11% | 99.23% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.93% | 95.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.57% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.19% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.85% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.17% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.94% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.50% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 82.89% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.65% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.42% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.34% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.21% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.02% | 93.56% |
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 | 162816156 |
| LOTUS | LTS0058238 |
| wikiData | Q103819033 |