11beta-ethoxydaedaleanic acid A
| Internal ID | 9340bff1-af40-431e-b56e-df50e8a02862 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R)-2-[(2R,3R,3aR,5S,9bR)-5-ethoxy-2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CCOC1CC2(C(C(CC2(C3=C1C(=C(C=C3)C)CCC(=O)C(C)C)C)O)C(CCC(=C)C(C)C)C(=O)O)C |
| SMILES (Isomeric) | CCO[C@H]1C[C@@]2([C@H]([C@@H](C[C@]2(C3=C1C(=C(C=C3)C)CCC(=O)C(C)C)C)O)[C@@H](CCC(=C)C(C)C)C(=O)O)C |
| InChI | InChI=1S/C33H50O5/c1-10-38-28-18-33(9)30(24(31(36)37)13-11-21(6)19(2)3)27(35)17-32(33,8)25-15-12-22(7)23(29(25)28)14-16-26(34)20(4)5/h12,15,19-20,24,27-28,30,35H,6,10-11,13-14,16-18H2,1-5,7-9H3,(H,36,37)/t24-,27-,28+,30+,32+,33-/m1/s1 |
| InChI Key | FODATNQVSQLZFA-XJWRFWNJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O5 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5857 | 58.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8888 | 88.88% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.8581 | 85.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7525 | 75.25% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.5880 | 58.80% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | + | 0.5121 | 51.21% |
| CYP2C9 inhibition | - | 0.6286 | 62.86% |
| CYP2C19 inhibition | - | 0.7709 | 77.09% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | - | 0.6996 | 69.96% |
| CYP2C8 inhibition | + | 0.5388 | 53.88% |
| CYP inhibitory promiscuity | - | 0.5717 | 57.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6835 | 68.35% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9222 | 92.22% |
| Skin irritation | - | 0.5574 | 55.74% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.5778 | 57.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5643 | 56.43% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.8292 | 82.92% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8598 | 85.98% |
| Acute Oral Toxicity (c) | III | 0.5473 | 54.73% |
| Estrogen receptor binding | + | 0.6817 | 68.17% |
| Androgen receptor binding | + | 0.7084 | 70.84% |
| Thyroid receptor binding | + | 0.5530 | 55.30% |
| Glucocorticoid receptor binding | + | 0.7414 | 74.14% |
| Aromatase binding | + | 0.7242 | 72.42% |
| PPAR gamma | + | 0.5578 | 55.78% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 | 97.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.58% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.41% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.12% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.87% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.82% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.06% | 96.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.18% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.45% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
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 | 146684081 |
| LOTUS | LTS0123612 |
| wikiData | Q104998707 |