(E,2S)-6-[(1R,3R,5R,7S,10S,14R,15R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
| Internal ID | 06eb1b77-19c7-47d2-b975-c7d173c96d68 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,2S)-6-[(1R,3R,5R,7S,10S,14R,15R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,21,24,32H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10+/t16-,18+,19-,21-,24+,27-,28-,29+,30-/m0/s1 |
| InChI Key | FQEMSQQCAVCVGA-VIFFFLDKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E,2S)-6-[(1R,3R,5R,7S,10S,14R,15R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4a7f6f50-7fe2-11ee-a8eb-fb75fe3a82b8.jpg "2D Structure of (E,2S)-6-[(1R,3R,5R,7S,10S,14R,15R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6795 | 67.95% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7495 | 74.95% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | + | 0.9028 | 90.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.9123 | 91.23% |
| P-glycoprotein inhibitior | + | 0.6724 | 67.24% |
| P-glycoprotein substrate | + | 0.5118 | 51.18% |
| CYP3A4 substrate | + | 0.6923 | 69.23% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.6173 | 61.73% |
| CYP2C9 inhibition | - | 0.7214 | 72.14% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.7565 | 75.65% |
| CYP2C8 inhibition | + | 0.5795 | 57.95% |
| CYP inhibitory promiscuity | - | 0.9043 | 90.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9269 | 92.69% |
| Skin irritation | + | 0.5495 | 54.95% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3797 | 37.97% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6166 | 61.66% |
| skin sensitisation | - | 0.7673 | 76.73% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5636 | 56.36% |
| Acute Oral Toxicity (c) | I | 0.5767 | 57.67% |
| Estrogen receptor binding | + | 0.6951 | 69.51% |
| Androgen receptor binding | + | 0.7579 | 75.79% |
| Thyroid receptor binding | + | 0.6761 | 67.61% |
| Glucocorticoid receptor binding | + | 0.8321 | 83.21% |
| Aromatase binding | + | 0.7716 | 77.16% |
| PPAR gamma | + | 0.6695 | 66.95% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.07% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.91% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.05% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.14% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.34% | 99.23% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.30% | 88.84% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.06% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.68% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.23% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.65% | 96.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.37% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.21% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
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 | 162851343 |
| LOTUS | LTS0048835 |
| wikiData | Q104999571 |