41-Hydroxy-39-[2-(hydroxymethyl)prop-2-enyl]-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-14-one
| Internal ID | d09be8a9-edc3-4bb0-8ff7-f0cb11ba4c93 |
| Taxonomy | Phenylpropanoids and polyketides > Brevetoxins and derivatives |
| IUPAC Name | 41-hydroxy-39-[2-(hydroxymethyl)prop-2-enyl]-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H72O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,26,28-44,46-47,50-51H,2,9-13,15-25H2,1,3-5H3 |
| InChI Key | IEFXZGKZRQKMII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H72O13 |
| Molecular Weight | 869.10 g/mol |
| Exact Mass | 868.49729235 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 41-Hydroxy-39-[2-(hydroxymethyl)prop-2-enyl]-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/173659b0-8596-11ee-a8e1-d94d93ef085d.jpg "2D Structure of 41-Hydroxy-39-[2-(hydroxymethyl)prop-2-enyl]-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7002 | 70.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8081 | 80.81% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.5852 | 58.52% |
| BSEP inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | + | 0.7499 | 74.99% |
| P-glycoprotein substrate | + | 0.7389 | 73.89% |
| CYP3A4 substrate | + | 0.7293 | 72.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.8106 | 81.06% |
| CYP2C9 inhibition | - | 0.8566 | 85.66% |
| CYP2C19 inhibition | - | 0.8857 | 88.57% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.8562 | 85.62% |
| CYP2C8 inhibition | + | 0.7078 | 70.78% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | + | 0.5857 | 58.57% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6040 | 60.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7943 | 79.43% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8818 | 88.18% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7797 | 77.97% |
| Acute Oral Toxicity (c) | III | 0.4756 | 47.56% |
| Estrogen receptor binding | + | 0.8352 | 83.52% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | - | 0.5124 | 51.24% |
| Glucocorticoid receptor binding | + | 0.6751 | 67.51% |
| Aromatase binding | + | 0.5967 | 59.67% |
| PPAR gamma | + | 0.7487 | 74.87% |
| Honey bee toxicity | - | 0.7123 | 71.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.98% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.66% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.33% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.22% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.80% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.56% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.89% | 93.40% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.34% | 96.37% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.26% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.64% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.43% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.09% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74424711 |
| LOTUS | LTS0166112 |
| wikiData | Q105111745 |