Ptychodiscus brevis toxin 6
| Internal ID | 320732aa-34a4-4e65-921f-59d1e8cf20a5 |
| Taxonomy | Phenylpropanoids and polyketides > Brevetoxins and derivatives |
| IUPAC Name | 2-[(37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-39-yl)methyl]prop-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H70O15/c1-23(22-51)11-26-14-35(52)50(8)39(54-26)16-29-30(62-50)15-31-44(59-29)45-34(60-45)20-48(6)40(57-31)21-49(7)38(63-48)18-37-46(4,65-49)10-9-27-42(61-37)24(2)12-28-33(55-27)19-47(5)36(56-28)17-32-43(64-47)25(3)13-41(53)58-32/h13,22,24,26-40,42-45,52H,1,9-12,14-21H2,2-8H3 |
| InChI Key | XXPMBLWPRXRSBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H70O15 |
| Molecular Weight | 911.10 g/mol |
| Exact Mass | 910.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Ptychodiscus brevis toxin 6 |
| Brevetoxin PbTx 6 |
| GB 6 |
| Brevetoxin B, 27,28-epoxy-27,28-dihydro- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9313 | 93.13% |
| Caco-2 | - | 0.8682 | 86.82% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6491 | 64.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8294 | 82.94% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.7560 | 75.60% |
| P-glycoprotein substrate | + | 0.7715 | 77.15% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8830 | 88.30% |
| CYP3A4 inhibition | - | 0.5447 | 54.47% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.8924 | 89.24% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.7731 | 77.31% |
| CYP2C8 inhibition | + | 0.7088 | 70.88% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | + | 0.5587 | 55.87% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7686 | 76.86% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5878 | 58.78% |
| skin sensitisation | - | 0.7913 | 79.13% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6624 | 66.24% |
| Acute Oral Toxicity (c) | III | 0.5077 | 50.77% |
| Estrogen receptor binding | + | 0.7981 | 79.81% |
| Androgen receptor binding | + | 0.7592 | 75.92% |
| Thyroid receptor binding | + | 0.5285 | 52.85% |
| Glucocorticoid receptor binding | + | 0.7589 | 75.89% |
| Aromatase binding | + | 0.6895 | 68.95% |
| PPAR gamma | + | 0.7868 | 78.68% |
| Honey bee toxicity | - | 0.7279 | 72.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.84% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.20% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.29% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 91.55% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.39% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.31% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.30% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.71% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.33% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.89% | 82.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.66% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.46% | 97.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.01% | 93.04% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.45% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 179000 |
| LOTUS | LTS0006988 |
| wikiData | Q105344143 |