Swinholide K
| Internal ID | 40a56971-6ed4-416c-adc7-6f19ab0339c3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C78H132O21/c1-44-23-28-56(79)35-58-19-17-21-60(96-58)40-71(92-15)50(7)68(83)43-70(85)53(10)78(55(12)76(89)47(4)26-30-63-39-65(91-14)34-49(6)95-63)99-74(87)32-27-45(2)66(81)37-57(80)36-59-20-18-22-61(97-59)41-72(93-16)51(8)67(82)42-69(84)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)25-29-62-38-64(90-13)33-48(5)94-62/h17-20,23-24,27,31-32,46-72,75-85,88-89H,2,21-22,25-26,28-30,33-43H2,1,3-16H3/b31-24+,32-27+,44-23+/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1 |
| InChI Key | BCFBSWSNZGXBSC-ZLIWSSSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C78H132O21 |
| Molecular Weight | 1405.90 g/mol |
| Exact Mass | 1404.92611121 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 9.08 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7823 | 78.23% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7198 | 71.98% |
| OATP2B1 inhibitior | - | 0.7317 | 73.17% |
| OATP1B1 inhibitior | + | 0.8268 | 82.68% |
| OATP1B3 inhibitior | + | 0.8629 | 86.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9838 | 98.38% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.7409 | 74.09% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | + | 0.5196 | 51.96% |
| CYP2C9 inhibition | - | 0.8908 | 89.08% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.8824 | 88.24% |
| CYP2C8 inhibition | + | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | - | 0.9410 | 94.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7246 | 72.46% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.6366 | 63.66% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.6383 | 63.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7867 | 78.67% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5945 | 59.45% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5823 | 58.23% |
| Acute Oral Toxicity (c) | III | 0.3421 | 34.21% |
| Estrogen receptor binding | + | 0.7861 | 78.61% |
| Androgen receptor binding | + | 0.7228 | 72.28% |
| Thyroid receptor binding | + | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | + | 0.5704 | 57.04% |
| PPAR gamma | + | 0.8305 | 83.05% |
| Honey bee toxicity | - | 0.6997 | 69.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.95% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.43% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.22% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.33% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.44% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.52% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.98% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.05% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.26% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.23% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.10% | 91.07% |
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 | 71769924 |
| LOTUS | LTS0002545 |
| wikiData | Q104923274 |