Clavosolide B
| Internal ID | 51d3cb5f-486d-42be-827b-f66875ffaf99 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H70O16/c1-20-10-26(20)32-14-24-12-28(58-42-38(46)39(49-7)34(47-5)18-52-42)22(3)30(54-24)16-36(44)57-33(27-11-21(27)2)15-25-13-29(23(4)31(55-25)17-37(45)56-32)59-43-41(51-9)40(50-8)35(48-6)19-53-43/h20-35,38-43,46H,10-19H2,1-9H3/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,38-,39+,40+,41-,42+,43+/m1/s1 |
| InChI Key | ZZLBPQQRKCZRLW-PIXBVQGRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C43H70O16 |
| Molecular Weight | 843.00 g/mol |
| Exact Mass | 842.46638614 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7692 | 76.92% |
| Caco-2 | - | 0.8343 | 83.43% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7938 | 79.38% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | + | 0.7598 | 75.98% |
| P-glycoprotein substrate | - | 0.5119 | 51.19% |
| CYP3A4 substrate | + | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8992 | 89.92% |
| CYP3A4 inhibition | - | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.8778 | 87.78% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.9210 | 92.10% |
| CYP2C8 inhibition | - | 0.6100 | 61.00% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.8184 | 81.84% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6484 | 64.84% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.9110 | 91.10% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6026 | 60.26% |
| Acute Oral Toxicity (c) | I | 0.3931 | 39.31% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.6274 | 62.74% |
| Thyroid receptor binding | - | 0.5859 | 58.59% |
| Glucocorticoid receptor binding | + | 0.6995 | 69.95% |
| Aromatase binding | + | 0.6048 | 60.48% |
| PPAR gamma | + | 0.6610 | 66.10% |
| Honey bee toxicity | - | 0.6220 | 62.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8993 | 89.93% |
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 | 97.20% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.18% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.00% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.31% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.41% | 83.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.24% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23630832 |
| LOTUS | LTS0064284 |
| wikiData | Q105386883 |