2-methyl-6-(3,12,15-triacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
| Internal ID | 83bd981c-8129-4c5b-913a-0d5a13056b0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-6-(3,12,15-triacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52O8/c1-20(12-11-13-21(2)32(40)41)26-18-30(43-23(4)38)35(9)25-14-15-28-33(6,7)29(42-22(3)37)16-17-34(28,8)27(25)19-31(36(26,35)10)44-24(5)39/h13-14,19-20,26,28-31H,11-12,15-18H2,1-10H3,(H,40,41) |
| InChI Key | YKOBPCCHFIIFIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O8 |
| Molecular Weight | 612.80 g/mol |
| Exact Mass | 612.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-methyl-6-(3,12,15-triacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/381f3820-877c-11ee-aa39-075b23987e38.jpg "2D Structure of 2-methyl-6-(3,12,15-triacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-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 | - | 0.7558 | 75.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.5790 | 57.90% |
| OATP1B1 inhibitior | + | 0.7339 | 73.39% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9700 | 97.00% |
| P-glycoprotein inhibitior | + | 0.8592 | 85.92% |
| P-glycoprotein substrate | - | 0.5706 | 57.06% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.9167 | 91.67% |
| 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 | + | 0.5291 | 52.91% |
| 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 | - | 0.9179 | 91.79% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7344 | 73.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5526 | 55.26% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5413 | 54.13% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6953 | 69.53% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.7285 | 72.85% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.5942 | 59.42% |
| Glucocorticoid receptor binding | + | 0.8217 | 82.17% |
| Aromatase binding | + | 0.7477 | 74.77% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.7749 | 77.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| 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 | 96.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.03% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.82% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.76% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.78% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.47% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.27% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.69% | 94.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.70% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.68% | 93.04% |
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 | 162997480 |
| LOTUS | LTS0245198 |
| wikiData | Q104201796 |