Actinoplanone B
| Internal ID | ed296b44-e15d-42d3-b723-28a89be3a192 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24ClNO10/c1-8-20(29)10-4-9-5-13-16-18(14(9)21(32)15(10)28(35)30-8)23(34)19-22(33)17-12(36-2)6-11(31)24(37-3)26(17)40-27(19)25(16)39-7-38-13/h4,11-13,24,31-32,34H,5-7H2,1-3H3,(H,30,35)/t11-,12+,13-,24+/m0/s1 |
| InChI Key | SVHJSMAYFCQFKH-KLZBHDGLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H24ClNO10 |
| Molecular Weight | 569.90 g/mol |
| Exact Mass | 569.1088737 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8584 | 85.84% |
| Caco-2 | - | 0.7938 | 79.38% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.3723 | 37.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8176 | 81.76% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9467 | 94.67% |
| P-glycoprotein inhibitior | + | 0.6771 | 67.71% |
| P-glycoprotein substrate | + | 0.6628 | 66.28% |
| CYP3A4 substrate | + | 0.7174 | 71.74% |
| CYP2C9 substrate | + | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | + | 0.5574 | 55.74% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.7976 | 79.76% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | - | 0.6845 | 68.45% |
| CYP2C8 inhibition | + | 0.7082 | 70.82% |
| CYP inhibitory promiscuity | - | 0.6795 | 67.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7838 | 78.38% |
| Carcinogenicity (trinary) | Non-required | 0.4417 | 44.17% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5476 | 54.76% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5520 | 55.20% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.5634 | 56.34% |
| Estrogen receptor binding | + | 0.7982 | 79.82% |
| Androgen receptor binding | + | 0.8248 | 82.48% |
| Thyroid receptor binding | + | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.7477 | 74.77% |
| Aromatase binding | + | 0.6810 | 68.10% |
| PPAR gamma | + | 0.6901 | 69.01% |
| Honey bee toxicity | - | 0.6407 | 64.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8636 | 86.36% |
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 | 99.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.64% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.95% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.52% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.19% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.05% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.87% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.50% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.11% | 92.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.59% | 92.68% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 86.23% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 83.79% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.35% | 91.79% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.04% | 96.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.47% | 85.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.36% | 94.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.19% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.11% | 96.77% |
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 | 139588977 |
| LOTUS | LTS0088162 |
| wikiData | Q105262007 |