6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic acid
| Internal ID | ecb34173-457c-4197-b57f-ad3fe60e16dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39) |
| InChI Key | RUEBMBLFAJUSGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O7 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/da2ac8b0-8562-11ee-9f53-a9cecbbc3cb6.jpg "2D Structure of 6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.7547 | 75.47% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8433 | 84.33% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8030 | 80.30% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | + | 0.8395 | 83.95% |
| P-glycoprotein substrate | - | 0.5646 | 56.46% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9141 | 91.41% |
| CYP3A4 inhibition | - | 0.7786 | 77.86% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.9013 | 90.13% |
| CYP2C8 inhibition | + | 0.6048 | 60.48% |
| CYP inhibitory promiscuity | - | 0.8802 | 88.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | + | 0.6328 | 63.28% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.6544 | 65.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5083 | 50.83% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | - | 0.6769 | 67.69% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5697 | 56.97% |
| Acute Oral Toxicity (c) | III | 0.7997 | 79.97% |
| Estrogen receptor binding | + | 0.7204 | 72.04% |
| Androgen receptor binding | + | 0.7281 | 72.81% |
| Thyroid receptor binding | + | 0.6042 | 60.42% |
| Glucocorticoid receptor binding | + | 0.8319 | 83.19% |
| Aromatase binding | + | 0.7807 | 78.07% |
| PPAR gamma | + | 0.7306 | 73.06% |
| Honey bee toxicity | - | 0.7481 | 74.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| 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 | 98.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.05% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.37% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.71% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.28% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.43% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.58% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.56% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.61% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.85% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.33% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 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 | 162958732 |
| LOTUS | LTS0109804 |
| wikiData | Q105245578 |