Clavosolide A
| Internal ID | accfc1bf-e8d8-48a1-9a55-16a5d39d8512 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-9,19-bis[(3,4,5-trimethoxyoxan-2-yl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione |
| SMILES (Canonical) | CC1CC1C2CC3CC(C(C(O3)CC(=O)OC(CC4CC(C(C(O4)CC(=O)O2)C)OC5C(C(C(CO5)OC)OC)OC)C6CC6C)C)OC7C(C(C(CO7)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]1C[C@@H]1[C@@H]2C[C@@H]3C[C@@H]([C@H]([C@@H](O3)CC(=O)O[C@@H](C[C@@H]4C[C@@H]([C@H]([C@@H](O4)CC(=O)O2)C)OC5C(C(C(CO5)OC)OC)OC)[C@H]6C[C@@H]6C)C)OC7C(C(C(CO7)OC)OC)OC |
| InChI | InChI=1S/C44H72O16/c1-21-11-27(21)33-15-25-13-29(59-43-41(51-9)39(49-7)35(47-5)19-53-43)23(3)32(55-25)18-38(46)58-34(28-12-22(28)2)16-26-14-30(24(4)31(56-26)17-37(45)57-33)60-44-42(52-10)40(50-8)36(48-6)20-54-44/h21-36,39-44H,11-20H2,1-10H3/t21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35?,36?,39?,40?,41?,42?,43?,44?/m0/s1 |
| InChI Key | CTMDQMUAHLSXCW-UHKIEBKESA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C44H72O16 |
| Molecular Weight | 857.00 g/mol |
| Exact Mass | 856.48203620 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| NSC725533 |
| NSC-725533 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9154 | 91.54% |
| Caco-2 | - | 0.8245 | 82.45% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7465 | 74.65% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8472 | 84.72% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | + | 0.7823 | 78.23% |
| P-glycoprotein substrate | - | 0.5662 | 56.62% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.8977 | 89.77% |
| CYP3A4 inhibition | - | 0.8098 | 80.98% |
| CYP2C9 inhibition | - | 0.9068 | 90.68% |
| CYP2C19 inhibition | - | 0.8396 | 83.96% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.9025 | 90.25% |
| CYP2C8 inhibition | - | 0.6500 | 65.00% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.8345 | 83.45% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7203 | 72.03% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6907 | 69.07% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | III | 0.5536 | 55.36% |
| Estrogen receptor binding | + | 0.7396 | 73.96% |
| Androgen receptor binding | + | 0.6404 | 64.04% |
| Thyroid receptor binding | - | 0.5725 | 57.25% |
| Glucocorticoid receptor binding | + | 0.7167 | 71.67% |
| Aromatase binding | + | 0.6094 | 60.94% |
| PPAR gamma | + | 0.6690 | 66.90% |
| Honey bee toxicity | - | 0.5766 | 57.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9224 | 92.24% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.18% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.20% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.60% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.45% | 92.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.83% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.67% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.59% | 94.80% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.38% | 83.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.32% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.60% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
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 | 45027815 |
| LOTUS | LTS0187431 |
| wikiData | Q104969882 |