(E,5S,6R)-5-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | ddbdc6bf-cbaf-469d-a3f7-e9880fb0b05c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,5S,6R)-5-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+/t21-,24-,27+,28+,29+,32-,33-,34+/m1/s1 |
| InChI Key | RXLRLJSRXDHQCH-DPJQNPJFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H50O6 |
| Molecular Weight | 554.80 g/mol |
| Exact Mass | 554.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (E,5S,6R)-5-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/577b3250-85bd-11ee-8be8-d1490c16736a.jpg "2D Structure of (E,5S,6R)-5-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7366 | 73.66% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.7457 | 74.57% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | + | 0.8335 | 83.35% |
| P-glycoprotein substrate | - | 0.5988 | 59.88% |
| CYP3A4 substrate | + | 0.6821 | 68.21% |
| 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 | + | 0.6814 | 68.14% |
| 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 | - | 0.9241 | 92.41% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7444 | 74.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6940 | 69.40% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7459 | 74.59% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.7155 | 71.55% |
| Thyroid receptor binding | + | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | + | 0.8649 | 86.49% |
| Aromatase binding | + | 0.7864 | 78.64% |
| PPAR gamma | + | 0.7464 | 74.64% |
| Honey bee toxicity | - | 0.7333 | 73.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5455 | 54.55% |
| 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 | 97.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.08% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.74% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.07% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.90% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.86% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.35% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.32% | 94.62% |
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 | 162875165 |
| LOTUS | LTS0201754 |
| wikiData | Q105247131 |