6-(3-Acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
| Internal ID | 7efbf1a4-e170-4d30-8ac1-430ee3335768 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-25(35)32(8)27-21(12-15-31(22,32)7)30(6)14-13-26(38-20(3)33)29(4,5)24(30)17-23(27)34/h11,18,22,24-26,35H,9-10,12-17H2,1-8H3,(H,36,37) |
| InChI Key | KXSRWTNYHOCSFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(3-Acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/83d288a0-853a-11ee-b89c-f5069e254984.jpg "2D Structure of 6-(3-Acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7153 | 71.53% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8615 | 86.15% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | - | 0.3689 | 36.89% |
| OATP1B3 inhibitior | - | 0.3495 | 34.95% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8906 | 89.06% |
| P-glycoprotein inhibitior | + | 0.7100 | 71.00% |
| P-glycoprotein substrate | - | 0.5860 | 58.60% |
| CYP3A4 substrate | + | 0.6972 | 69.72% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| 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 | + | 0.5442 | 54.42% |
| CYP inhibitory promiscuity | - | 0.8098 | 80.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | + | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3657 | 36.57% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6663 | 66.63% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8275 | 82.75% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.6593 | 65.93% |
| Androgen receptor binding | + | 0.7320 | 73.20% |
| Thyroid receptor binding | + | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | + | 0.8103 | 81.03% |
| Aromatase binding | + | 0.8108 | 81.08% |
| PPAR gamma | + | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.7066 | 70.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.28% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.26% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.82% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.76% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.25% | 97.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.23% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.95% | 95.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.25% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.82% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.79% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.39% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.31% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.13% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.04% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
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 | 162815865 |
| LOTUS | LTS0239879 |
| wikiData | Q104170686 |