Allocyclinone B
| Internal ID | 67861b98-6f94-424b-874d-eb48eb188365 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 16-chloro-4,10-dihydroxy-6,15-dimethoxy-6,17-dimethyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14(19),15,17,20-octaene-2,8,12-trione |
| SMILES (Canonical) | CC1=CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C(=C5C(=C4O)C(OC5=O)(C)OC)O)C(=C1Cl)OC |
| SMILES (Isomeric) | CC1=CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C(=C5C(=C4O)C(OC5=O)(C)OC)O)C(=C1Cl)OC |
| InChI | InChI=1S/C24H17ClO8/c1-8-7-9-5-6-10-12(11(9)22(31-3)17(8)25)19(27)14-13(18(10)26)21(29)16-15(20(14)28)23(30)33-24(16,2)32-4/h5-7,28-29H,1-4H3 |
| InChI Key | YGQKBWQSVIZGFS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H17ClO8 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.0611952 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.5174 | 51.74% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6258 | 62.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8038 | 80.38% |
| OATP1B3 inhibitior | - | 0.2327 | 23.27% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9000 | 90.00% |
| P-glycoprotein inhibitior | - | 0.5102 | 51.02% |
| P-glycoprotein substrate | - | 0.6466 | 64.66% |
| CYP3A4 substrate | + | 0.6761 | 67.61% |
| CYP2C9 substrate | + | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8617 | 86.17% |
| CYP2C9 inhibition | - | 0.5681 | 56.81% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.6640 | 66.40% |
| CYP2C8 inhibition | + | 0.8050 | 80.50% |
| CYP inhibitory promiscuity | + | 0.5351 | 53.51% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Danger | 0.6788 | 67.88% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.7330 | 73.30% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6318 | 63.18% |
| Micronuclear | + | 0.6674 | 66.74% |
| Hepatotoxicity | + | 0.7303 | 73.03% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | II | 0.3812 | 38.12% |
| Estrogen receptor binding | + | 0.8584 | 85.84% |
| Androgen receptor binding | + | 0.6192 | 61.92% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | + | 0.8075 | 80.75% |
| Aromatase binding | + | 0.5987 | 59.87% |
| PPAR gamma | + | 0.8466 | 84.66% |
| Honey bee toxicity | - | 0.8939 | 89.39% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 99.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.56% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.44% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.57% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.55% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.00% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.26% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.17% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.30% | 93.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.91% | 94.42% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.21% | 91.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.08% | 93.31% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.77% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.75% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.41% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.06% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.24% | 96.00% |
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 | 139589397 |
| LOTUS | LTS0159724 |
| wikiData | Q104201685 |