Brevetoxin C
| Internal ID | ec4d793b-7252-4a39-bf7f-a315b89d5565 |
| Taxonomy | Phenylpropanoids and polyketides > Brevetoxins and derivatives |
| IUPAC Name | (1R,3S,5R,7S,9R,11S,12S,14S,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-14-(3-chloro-2-oxopropyl)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-/t24-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,43-,44-,45+,46-,47+,48+,49+/m1/s1 |
| InChI Key | LLWZTLRNRYPFBO-MDNNOPBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H69ClO14 |
| Molecular Weight | 917.50 g/mol |
| Exact Mass | 916.4375846 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| DTXSID40879999 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9597 | 95.97% |
| Caco-2 | - | 0.8650 | 86.50% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7362 | 73.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8078 | 80.78% |
| OATP1B3 inhibitior | + | 0.9026 | 90.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9755 | 97.55% |
| P-glycoprotein inhibitior | + | 0.7558 | 75.58% |
| P-glycoprotein substrate | + | 0.8073 | 80.73% |
| CYP3A4 substrate | + | 0.7389 | 73.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8949 | 89.49% |
| CYP3A4 inhibition | - | 0.7977 | 79.77% |
| CYP2C9 inhibition | - | 0.9138 | 91.38% |
| CYP2C19 inhibition | - | 0.8971 | 89.71% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | + | 0.7631 | 76.31% |
| CYP inhibitory promiscuity | - | 0.9793 | 97.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5535 | 55.35% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | + | 0.5747 | 57.47% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8043 | 80.43% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5451 | 54.51% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6816 | 68.16% |
| Acute Oral Toxicity (c) | III | 0.6064 | 60.64% |
| Estrogen receptor binding | + | 0.8079 | 80.79% |
| Androgen receptor binding | + | 0.7591 | 75.91% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.7561 | 75.61% |
| Aromatase binding | + | 0.6568 | 65.68% |
| PPAR gamma | + | 0.7808 | 78.08% |
| Honey bee toxicity | - | 0.7392 | 73.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.69% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.97% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.35% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.20% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.69% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.56% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.31% | 90.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.91% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.84% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.70% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.66% | 96.43% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.13% | 85.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.52% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.37% | 82.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.06% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20055080 |
| LOTUS | LTS0227122 |
| wikiData | Q82003361 |