Actinoplanone D
| Internal ID | 9fd9ff98-26e8-4f29-b81b-2500c1bf5cae |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (13S,21R,22R,24R)-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(11),3,7,9,17,20(25),27-octaene-5,26-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H25NO10/c1-9-4-10-5-11-6-14-17-19(15(11)21(31)16(10)28(34)29-9)23(33)20-22(32)18-13(35-2)7-12(30)24(36-3)26(18)39-27(20)25(17)38-8-37-14/h4-5,12-14,24,30-31,33H,6-8H2,1-3H3,(H,29,34)/t12-,13-,14+,24-/m1/s1 |
| InChI Key | PGRSDWZKKHDDAE-MXLPWREJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H25NO10 |
| Molecular Weight | 535.50 g/mol |
| Exact Mass | 535.14784599 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7279 | 72.79% |
| Caco-2 | - | 0.7667 | 76.67% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.4630 | 46.30% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.7052 | 70.52% |
| P-glycoprotein substrate | + | 0.6528 | 65.28% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | + | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8849 | 88.49% |
| CYP2C19 inhibition | - | 0.8689 | 86.89% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.6662 | 66.62% |
| CYP2C8 inhibition | + | 0.6658 | 66.58% |
| CYP inhibitory promiscuity | - | 0.8422 | 84.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5961 | 59.61% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.8292 | 82.92% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6915 | 69.15% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5145 | 51.45% |
| skin sensitisation | - | 0.8774 | 87.74% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8139 | 81.39% |
| Acute Oral Toxicity (c) | III | 0.5975 | 59.75% |
| Estrogen receptor binding | + | 0.8381 | 83.81% |
| Androgen receptor binding | + | 0.8126 | 81.26% |
| Thyroid receptor binding | - | 0.5118 | 51.18% |
| Glucocorticoid receptor binding | + | 0.7449 | 74.49% |
| Aromatase binding | + | 0.6308 | 63.08% |
| PPAR gamma | + | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.6414 | 64.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6912 | 69.12% |
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 | 99.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.58% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.36% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.17% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.72% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.16% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.11% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.91% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.36% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.05% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.33% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.24% | 92.94% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 85.98% | 90.48% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.72% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.60% | 95.64% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 82.33% | 85.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.77% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.20% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.95% | 85.11% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.79% | 96.00% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.53% | 95.55% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.51% | 95.56% |
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 | 139588975 |
| LOTUS | LTS0058314 |
| wikiData | Q105208630 |