[15-acetyloxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | df2d82f9-8a6c-4068-8a92-2f8cd77ba03c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [15-acetyloxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O6/c1-19-10-12-26(40-30(19)37)20(2)25-18-29(39-22(4)36)34(9)24-11-13-27-31(5,6)28(38-21(3)35)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-30,37H,12-13,15-18H2,1-9H3 |
| InChI Key | CEKTUVAMOQFRBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O6 |
| Molecular Weight | 554.80 g/mol |
| Exact Mass | 554.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [15-acetyloxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/aed5a2a0-83e3-11ee-96bb-0575d6db97f6.jpg "2D Structure of [15-acetyloxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | - | 0.6859 | 68.59% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8398 | 83.98% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8315 | 83.15% |
| OATP1B3 inhibitior | + | 0.8208 | 82.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | + | 0.8281 | 82.81% |
| P-glycoprotein substrate | - | 0.5488 | 54.88% |
| CYP3A4 substrate | + | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.6948 | 69.48% |
| CYP2C9 inhibition | - | 0.8755 | 87.55% |
| CYP2C19 inhibition | - | 0.9283 | 92.83% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.5361 | 53.61% |
| CYP2C8 inhibition | + | 0.5709 | 57.09% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6805 | 68.05% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | + | 0.6063 | 60.63% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7644 | 76.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4548 | 45.48% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5334 | 53.34% |
| skin sensitisation | - | 0.7308 | 73.08% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5875 | 58.75% |
| Acute Oral Toxicity (c) | III | 0.6677 | 66.77% |
| Estrogen receptor binding | + | 0.7077 | 70.77% |
| Androgen receptor binding | + | 0.6887 | 68.87% |
| Thyroid receptor binding | + | 0.5681 | 56.81% |
| Glucocorticoid receptor binding | + | 0.8362 | 83.62% |
| Aromatase binding | + | 0.7608 | 76.08% |
| PPAR gamma | + | 0.6850 | 68.50% |
| Honey bee toxicity | - | 0.7265 | 72.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.48% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.50% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.17% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.99% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.57% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.08% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.58% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.34% | 97.79% |
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 | 162985329 |
| LOTUS | LTS0267073 |
| wikiData | Q104955789 |