6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
| Internal ID | 1e4fd077-f38d-4a31-8a24-f9a42c3690f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C |
| InChI | InChI=1S/C32H46O8/c1-16(10-9-11-17(2)28(38)39)19-14-23(36)32(8)24-20(34)15-21-29(4,5)22(35)12-13-30(21,6)25(24)26(37)27(31(19,32)7)40-18(3)33/h11,16,19-22,27,34-35H,9-10,12-15H2,1-8H3,(H,38,39) |
| InChI Key | BVQKWBKBNWFWQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dbb2d9f0-8768-11ee-84dd-e50e54948420.jpg "2D Structure of 6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7188 | 71.88% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8814 | 88.14% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | - | 0.3808 | 38.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.8992 | 89.92% |
| P-glycoprotein inhibitior | + | 0.7469 | 74.69% |
| P-glycoprotein substrate | - | 0.5645 | 56.45% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9149 | 91.49% |
| CYP2C8 inhibition | + | 0.4575 | 45.75% |
| CYP inhibitory promiscuity | - | 0.8579 | 85.79% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | + | 0.7074 | 70.74% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4798 | 47.98% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8323 | 83.23% |
| Acute Oral Toxicity (c) | IV | 0.4454 | 44.54% |
| Estrogen receptor binding | + | 0.6992 | 69.92% |
| Androgen receptor binding | + | 0.7511 | 75.11% |
| Thyroid receptor binding | + | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | + | 0.8145 | 81.45% |
| Aromatase binding | + | 0.8260 | 82.60% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.7159 | 71.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 96.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.12% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.08% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.67% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.12% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.51% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.98% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.23% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.19% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.01% | 94.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.77% | 90.08% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.95% | 96.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.56% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.31% | 98.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.16% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163078006 |
| LOTUS | LTS0246443 |
| wikiData | Q103817062 |