5-acetyloxy-6-(3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
| Internal ID | 561f6e0e-c2da-4121-b86f-ac5f9bc36d7f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-acetyloxy-6-(3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC(=O)C)C)C)O)C(CC=C(C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC(=O)C)C)C)O)C(CC=C(C)C(=O)O)OC(=O)C |
| InChI | InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42) |
| InChI Key | GHQBLEWBYHWXAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O9 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-acetyloxy-6-(3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2f7c0f10-85ff-11ee-bffe-9125dba63b15.jpg "2D Structure of 5-acetyloxy-6-(3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.8227 | 82.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8615 | 86.15% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | - | 0.3305 | 33.05% |
| OATP1B3 inhibitior | - | 0.3495 | 34.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9020 | 90.20% |
| P-glycoprotein inhibitior | + | 0.7990 | 79.90% |
| P-glycoprotein substrate | - | 0.5784 | 57.84% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9079 | 90.79% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | + | 0.7331 | 73.31% |
| CYP inhibitory promiscuity | - | 0.8098 | 80.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | + | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5346 | 53.46% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7800 | 78.00% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.7251 | 72.51% |
| Androgen receptor binding | + | 0.7259 | 72.59% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.7815 | 78.15% |
| PPAR gamma | + | 0.7324 | 73.24% |
| Honey bee toxicity | - | 0.6905 | 69.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5510 | 55.10% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.58% | 92.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.80% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.62% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.51% | 95.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.30% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.68% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.30% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.29% | 87.45% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.40% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.00% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.33% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.80% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162859483 |
| LOTUS | LTS0101627 |
| wikiData | Q104167176 |