Amphidinolide E
| Internal ID | f069a508-5f75-4175-b4ae-ba22ebd50cb0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,3R,6R,7Z,9Z,11R,12R,13Z,17S)-2,11,12-trihydroxy-6-methyl-3-[(2R,5E)-8-methyl-4-methylidenenona-5,8-dien-2-yl]-4,20-dioxabicyclo[15.2.1]icosa-7,9,13-trien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O6/c1-20(2)11-10-12-21(3)19-23(5)29-28(33)27-18-17-24(35-27)14-7-9-16-26(32)25(31)15-8-6-13-22(4)30(34)36-29/h6,8-10,12-13,15-16,22-29,31-33H,1,3,7,11,14,17-19H2,2,4-5H3/b12-10+,13-6-,15-8-,16-9-/t22-,23-,24+,25-,26-,27+,28-,29-/m1/s1 |
| InChI Key | JGRAKHHMDYESEH-CRVPJHTMSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| DTXSID301043909 |
| 126693-94-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8434 | 84.34% |
| Caco-2 | - | 0.8213 | 82.13% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7085 | 70.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9043 | 90.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7375 | 73.75% |
| P-glycoprotein inhibitior | + | 0.6314 | 63.14% |
| P-glycoprotein substrate | + | 0.5426 | 54.26% |
| CYP3A4 substrate | + | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.7961 | 79.61% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | - | 0.6962 | 69.62% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.7073 | 70.73% |
| CYP2C8 inhibition | - | 0.5815 | 58.15% |
| CYP inhibitory promiscuity | - | 0.9500 | 95.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5526 | 55.26% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8353 | 83.53% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8268 | 82.68% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8434 | 84.34% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7646 | 76.46% |
| Androgen receptor binding | - | 0.5139 | 51.39% |
| Thyroid receptor binding | - | 0.5739 | 57.39% |
| Glucocorticoid receptor binding | + | 0.6972 | 69.72% |
| Aromatase binding | + | 0.5678 | 56.78% |
| PPAR gamma | + | 0.6539 | 65.39% |
| Honey bee toxicity | - | 0.6698 | 66.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9682 | 96.82% |
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 | 97.45% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.99% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.42% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.24% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.83% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.84% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.08% | 92.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.55% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.07% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.74% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 100.00% |
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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| PubChem | 101181995 |
| LOTUS | LTS0246607 |
| wikiData | Q104250754 |