(9S,17R,19S,6Z,10E,4E)-diaporlactone A
| Internal ID | 5d3408f7-cdaa-47c4-a12f-732759570ab6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,4Z)-2-[(1E,5E,8R,10S)-8,10-dihydroxyundeca-1,5-dienyl]-2,3,6,7,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | CC(CC(CC=CCCC=CC1CC=CCCCCC(=O)O1)O)O |
| SMILES (Isomeric) | C[C@@H](C[C@@H](C/C=C/CC/C=C/[C@@H]1C/C=C\CCCCC(=O)O1)O)O |
| InChI | InChI=1S/C20H32O4/c1-17(21)16-18(22)12-8-4-2-5-9-13-19-14-10-6-3-7-11-15-20(23)24-19/h4,6,8-10,13,17-19,21-22H,2-3,5,7,11-12,14-16H2,1H3/b8-4+,10-6-,13-9+/t17-,18+,19+/m0/s1 |
| InChI Key | OXXZFGUIOGMGMX-BRCQOWKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8451 | 84.51% |
| Caco-2 | + | 0.4949 | 49.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5543 | 55.43% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8404 | 84.04% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7901 | 79.01% |
| P-glycoprotein inhibitior | - | 0.6538 | 65.38% |
| P-glycoprotein substrate | - | 0.7515 | 75.15% |
| CYP3A4 substrate | + | 0.5450 | 54.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | + | 0.5996 | 59.96% |
| CYP2C9 inhibition | - | 0.9063 | 90.63% |
| CYP2C19 inhibition | - | 0.8281 | 82.81% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.6450 | 64.50% |
| CYP2C8 inhibition | - | 0.8677 | 86.77% |
| CYP inhibitory promiscuity | - | 0.9147 | 91.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6766 | 67.66% |
| Eye corrosion | - | 0.9469 | 94.69% |
| Eye irritation | - | 0.8877 | 88.77% |
| Skin irritation | - | 0.5790 | 57.90% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4309 | 43.09% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5281 | 52.81% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9261 | 92.61% |
| Acute Oral Toxicity (c) | III | 0.6633 | 66.33% |
| Estrogen receptor binding | + | 0.6426 | 64.26% |
| Androgen receptor binding | - | 0.7384 | 73.84% |
| Thyroid receptor binding | + | 0.5601 | 56.01% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6144 | 61.44% |
| PPAR gamma | + | 0.6694 | 66.94% |
| Honey bee toxicity | - | 0.9068 | 90.68% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7205 | 72.05% |
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 | 97.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.98% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.64% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.90% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.68% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.78% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.14% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.79% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.10% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.71% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684342 |
| LOTUS | LTS0117510 |
| wikiData | Q105203037 |