Daedaleanic acid E
| Internal ID | 00d38d47-bab2-4c00-a128-bc18de48448d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R)-2-[(2R,3R,3aR,9bR)-2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O4/c1-18(2)9-8-10-23(28(33)34)27-26(32)17-30(7)24-13-11-20(5)21(12-14-25(31)19(3)4)22(24)15-16-29(27,30)6/h9,11,13,15-16,19,23,26-27,32H,8,10,12,14,17H2,1-7H3,(H,33,34)/t23-,26-,27+,29-,30+/m1/s1 |
| InChI Key | CWESKBXTSSZICX-LIFZVUHLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O4 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.5906 | 59.06% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8338 | 83.38% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.8231 | 82.31% |
| OATP1B3 inhibitior | - | 0.3150 | 31.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7532 | 75.32% |
| BSEP inhibitior | + | 0.9880 | 98.80% |
| P-glycoprotein inhibitior | + | 0.7220 | 72.20% |
| P-glycoprotein substrate | + | 0.5233 | 52.33% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.8045 | 80.45% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.8596 | 85.96% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.7335 | 73.35% |
| CYP2C8 inhibition | - | 0.6646 | 66.46% |
| CYP inhibitory promiscuity | - | 0.7364 | 73.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.9968 | 99.68% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | + | 0.5460 | 54.60% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7061 | 70.61% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6288 | 62.88% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8644 | 86.44% |
| Acute Oral Toxicity (c) | III | 0.5535 | 55.35% |
| Estrogen receptor binding | + | 0.7207 | 72.07% |
| Androgen receptor binding | + | 0.7032 | 70.32% |
| Thyroid receptor binding | + | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | + | 0.6635 | 66.35% |
| PPAR gamma | + | 0.5838 | 58.38% |
| Honey bee toxicity | - | 0.8511 | 85.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.17% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.20% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.51% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.45% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.56% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.40% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.41% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.02% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.97% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.84% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.46% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 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 | 146682738 |
| LOTUS | LTS0266767 |
| wikiData | Q104971198 |