Callyberyne B
| Internal ID | ab9a6200-c4f8-4a5c-a029-390cf809f870 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Enynes |
| IUPAC Name | (3Z,12Z,18Z)-henicosa-3,12,18-trien-1,8,10,20-tetrayne |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5-8,17,19H,9-15H2/b7-5-,8-6-,19-17- |
| InChI Key | JFENLTHOQHAVOQ-CJGOWDHWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H22 |
| Molecular Weight | 274.40 g/mol |
| Exact Mass | 274.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| (3Z,12Z,18Z)-henicosa-3,12,18-trien-1,8,10,20-tetrayne |
| RefChem:917911 |
| 185614-74-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.3413 | 34.13% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7562 | 75.62% |
| P-glycoprotein inhibitior | - | 0.7737 | 77.37% |
| P-glycoprotein substrate | - | 0.9205 | 92.05% |
| CYP3A4 substrate | - | 0.5847 | 58.47% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | - | 0.9579 | 95.79% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.8902 | 89.02% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.5514 | 55.14% |
| CYP2C8 inhibition | - | 0.7935 | 79.35% |
| CYP inhibitory promiscuity | + | 0.5371 | 53.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4258 | 42.58% |
| Eye corrosion | + | 0.9773 | 97.73% |
| Eye irritation | - | 0.6115 | 61.15% |
| Skin irritation | + | 0.8854 | 88.54% |
| Skin corrosion | - | 0.7245 | 72.45% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7111 | 71.11% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | + | 0.8325 | 83.25% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5278 | 52.78% |
| Acute Oral Toxicity (c) | III | 0.7611 | 76.11% |
| Estrogen receptor binding | + | 0.6076 | 60.76% |
| Androgen receptor binding | - | 0.5556 | 55.56% |
| Thyroid receptor binding | + | 0.6180 | 61.80% |
| Glucocorticoid receptor binding | - | 0.5966 | 59.66% |
| Aromatase binding | - | 0.5334 | 53.34% |
| PPAR gamma | + | 0.7416 | 74.16% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8151 | 81.51% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.59% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.58% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.19% | 91.11% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.14% | 96.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10588409 |
| LOTUS | LTS0275543 |
| wikiData | Q105126649 |