Amphidinolide V
| Internal ID | 1c5dc483-2b27-4b79-ab4c-109ea17e57ef |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4R,13R,14S)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O4/c1-16(2)10-8-7-9-11-21-15-20(6)24-25(29-24)23(27)19(5)14-18(4)17(3)12-13-22(26)28-21/h8-11,21,23-25,27H,1,3-7,12-15H2,2H3/b10-8+,11-9+/t21-,23+,24-,25-/m0/s1 |
| InChI Key | JVSYUOSONIICNS-GPAUMLEVSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C25H32O4 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (1S,4R,13R,14S)-13-Hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | - | 0.7986 | 79.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6899 | 68.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein inhibitior | - | 0.4911 | 49.11% |
| P-glycoprotein substrate | - | 0.6617 | 66.17% |
| CYP3A4 substrate | + | 0.6017 | 60.17% |
| CYP2C9 substrate | - | 0.8410 | 84.10% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.8597 | 85.97% |
| CYP2C9 inhibition | - | 0.8812 | 88.12% |
| CYP2C19 inhibition | - | 0.8310 | 83.10% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.6849 | 68.49% |
| CYP2C8 inhibition | - | 0.6285 | 62.85% |
| CYP inhibitory promiscuity | - | 0.9551 | 95.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5715 | 57.15% |
| Eye corrosion | - | 0.9501 | 95.01% |
| Eye irritation | - | 0.8803 | 88.03% |
| Skin irritation | - | 0.6143 | 61.43% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6275 | 62.75% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6197 | 61.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | + | 0.7205 | 72.05% |
| Androgen receptor binding | - | 0.5536 | 55.36% |
| Thyroid receptor binding | - | 0.5559 | 55.59% |
| Glucocorticoid receptor binding | + | 0.6751 | 67.51% |
| Aromatase binding | + | 0.6342 | 63.42% |
| PPAR gamma | + | 0.6621 | 66.21% |
| Honey bee toxicity | - | 0.8113 | 81.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8908 | 89.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.08% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.50% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.95% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10810767 |
| LOTUS | LTS0092995 |
| wikiData | Q105135935 |