Symplocolide A
| Internal ID | 2c74fc2d-e68d-4802-944b-ba3e904c642a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5,11,13,25,31,33-hexahydroxy-9,29-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-3,15,23,35-tetramethoxy-10,14,30,34-tetramethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-19,39-diene-7,27-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C74H132O22/c1-41(23-25-57-35-59(85-11)27-43(3)91-57)71(83)49(9)73-47(7)65(79)39-63(77)45(5)67(89-15)37-55-21-18-20-54(94-55)34-62(88-14)30-52(76)32-70(82)96-74(50(10)72(84)42(2)24-26-58-36-60(86-12)28-44(4)92-58)48(8)66(80)40-64(78)46(6)68(90-16)38-56-22-17-19-53(93-56)33-61(87-13)29-51(75)31-69(81)95-73/h17-20,41-68,71-80,83-84H,21-40H2,1-16H3 |
| InChI Key | LVTYKMKIIOONPM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C74H132O22 |
| Molecular Weight | 1373.80 g/mol |
| Exact Mass | 1372.92102583 g/mol |
| Topological Polar Surface Area (TPSA) | 307.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.91 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6836 | 68.36% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7437 | 74.37% |
| OATP2B1 inhibitior | - | 0.8656 | 86.56% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.8235 | 82.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9756 | 97.56% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.6626 | 66.26% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.6286 | 62.86% |
| CYP2C9 inhibition | - | 0.9283 | 92.83% |
| CYP2C19 inhibition | - | 0.9210 | 92.10% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9640 | 96.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7294 | 72.94% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | - | 0.6795 | 67.95% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.5883 | 58.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7721 | 77.21% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6461 | 64.61% |
| skin sensitisation | - | 0.9133 | 91.33% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4912 | 49.12% |
| Acute Oral Toxicity (c) | I | 0.4121 | 41.21% |
| Estrogen receptor binding | + | 0.8001 | 80.01% |
| Androgen receptor binding | + | 0.7113 | 71.13% |
| Thyroid receptor binding | + | 0.6487 | 64.87% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.5627 | 56.27% |
| PPAR gamma | + | 0.8113 | 81.13% |
| Honey bee toxicity | - | 0.7264 | 72.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9416 | 94.16% |
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 | 97.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.17% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.90% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.06% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.90% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.43% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.42% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.51% | 97.78% |
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 | 145740436 |
| LOTUS | LTS0266473 |
| wikiData | Q105158068 |