Chamiside A
| Internal ID | 39f66027-bd25-454c-b115-82be0c2e5179 |
| Taxonomy | Organoheterocyclic compounds > Piperidines > Phenylpiperidines |
| IUPAC Name | (4R,4aS,5S,7aR,8S,10aR)-7a-hydroxy-2,5,6-trimethyl-4-phenyl-8-[(2S,4R,6S)-2,4,6-trimethyl-7-oxooxepan-2-yl]-4a,5,8,9-tetrahydro-4H-cyclopenta[i]isoquinoline-1,3,10-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO6/c1-16-12-17(2)26(34)37-28(5,14-16)21-13-22(32)30-24(19(4)18(3)15-29(21,30)36)23(20-10-8-7-9-11-20)25(33)31(6)27(30)35/h7-11,15-17,19,21,23-24,36H,12-14H2,1-6H3/t16-,17+,19-,21-,23+,24+,28+,29-,30+/m1/s1 |
| InChI Key | LAXKJSWWIZADPR-QSVGICNASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H37NO6 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.6885 | 68.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4097 | 40.97% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9044 | 90.44% |
| BSEP inhibitior | + | 0.8580 | 85.80% |
| P-glycoprotein inhibitior | + | 0.7897 | 78.97% |
| P-glycoprotein substrate | + | 0.6092 | 60.92% |
| CYP3A4 substrate | + | 0.6817 | 68.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.8179 | 81.79% |
| CYP2C9 inhibition | - | 0.7862 | 78.62% |
| CYP2C19 inhibition | - | 0.7468 | 74.68% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.7704 | 77.04% |
| CYP2C8 inhibition | + | 0.5498 | 54.98% |
| CYP inhibitory promiscuity | - | 0.9051 | 90.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4590 | 45.90% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.7558 | 75.58% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7307 | 73.07% |
| Acute Oral Toxicity (c) | III | 0.4338 | 43.38% |
| Estrogen receptor binding | + | 0.7595 | 75.95% |
| Androgen receptor binding | + | 0.7910 | 79.10% |
| Thyroid receptor binding | + | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.7357 | 73.57% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | + | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.8200 | 82.00% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.60% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.79% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.78% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.92% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.98% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.64% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.65% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.89% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.64% | 97.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.10% | 89.63% |
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 | 146683195 |
| LOTUS | LTS0237296 |
| wikiData | Q105149058 |