ophiodilactone B
| Internal ID | d82b9fe7-3ee9-4c7b-9c05-e8cfbf3a8167 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (1S,9R,10R,11S,14S)-11,14-dibenzyl-14-hydroxy-10-phenyl-12,15-dioxatetracyclo[7.5.2.01,11.03,8]hexadeca-3,5,7-triene-13,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H28O5/c35-30-28-27-19-11-10-18-26(27)22-34(38-30)32(37,20-23-12-4-1-5-13-23)31(36)39-33(34,21-24-14-6-2-7-15-24)29(28)25-16-8-3-9-17-25/h1-19,28-29,37H,20-22H2/t28-,29-,32+,33-,34-/m0/s1 |
| InChI Key | NIOPNRXIINFUMO-NUTQVKNDSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C34H28O5 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9433 | 94.33% |
| Caco-2 | - | 0.7205 | 72.05% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8222 | 82.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.8850 | 88.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8008 | 80.08% |
| P-glycoprotein inhibitior | + | 0.6604 | 66.04% |
| P-glycoprotein substrate | - | 0.8030 | 80.30% |
| CYP3A4 substrate | + | 0.6246 | 62.46% |
| CYP2C9 substrate | + | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.7797 | 77.97% |
| CYP3A4 inhibition | - | 0.7386 | 73.86% |
| CYP2C9 inhibition | - | 0.7887 | 78.87% |
| CYP2C19 inhibition | - | 0.8118 | 81.18% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.9349 | 93.49% |
| CYP2C8 inhibition | + | 0.4536 | 45.36% |
| CYP inhibitory promiscuity | - | 0.9629 | 96.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5471 | 54.71% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7611 | 76.11% |
| Skin irritation | - | 0.7209 | 72.09% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3786 | 37.86% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.6444 | 64.44% |
| skin sensitisation | - | 0.8697 | 86.97% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | II | 0.3535 | 35.35% |
| Estrogen receptor binding | + | 0.7278 | 72.78% |
| Androgen receptor binding | + | 0.7717 | 77.17% |
| Thyroid receptor binding | + | 0.5189 | 51.89% |
| Glucocorticoid receptor binding | + | 0.6311 | 63.11% |
| Aromatase binding | - | 0.5541 | 55.41% |
| PPAR gamma | + | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.8163 | 81.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 93.57% | 92.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.38% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.15% | 90.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.87% | 92.51% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.99% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.81% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.60% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.56% | 86.33% |
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 | 44133101 |
| LOTUS | LTS0143065 |
| wikiData | Q105179938 |