Pennicitrinone D
| Internal ID | c9c12d84-c547-4ab3-bff0-f4f5216af3e6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (6R,7R,17S,18R)-3,6-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(20),2,4,9,12,15-hexaen-14-one |
| SMILES (Canonical) | CC1C(OC2=C3C1=C(C(=O)C=C3OC4=C5C(=C(C(=C24)O)C)C(C(O5)C)(C)O)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](OC2=C3C1=C(C(=O)C=C3OC4=C5C(=C(C(=C24)O)C)[C@@]([C@H](O5)C)(C)O)C)C |
| InChI | InChI=1S/C23H24O6/c1-8-11(4)27-20-16-14(7-13(24)9(2)15(8)16)29-21-17(20)19(25)10(3)18-22(21)28-12(5)23(18,6)26/h7-8,11-12,25-26H,1-6H3/t8-,11-,12-,23+/m1/s1 |
| InChI Key | CRSYXEQNEAGMIY-JYUKFHQISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H24O6 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | - | 0.5163 | 51.63% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8012 | 80.12% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.7778 | 77.78% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8002 | 80.02% |
| P-glycoprotein inhibitior | - | 0.5205 | 52.05% |
| P-glycoprotein substrate | - | 0.5438 | 54.38% |
| CYP3A4 substrate | + | 0.6296 | 62.96% |
| CYP2C9 substrate | - | 0.7997 | 79.97% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.7169 | 71.69% |
| CYP2C9 inhibition | - | 0.6756 | 67.56% |
| CYP2C19 inhibition | - | 0.6495 | 64.95% |
| CYP2D6 inhibition | - | 0.8598 | 85.98% |
| CYP1A2 inhibition | + | 0.8174 | 81.74% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5102 | 51.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4158 | 41.58% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.7269 | 72.69% |
| Skin irritation | - | 0.5956 | 59.56% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5740 | 57.40% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7394 | 73.94% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8566 | 85.66% |
| Acute Oral Toxicity (c) | III | 0.5104 | 51.04% |
| Estrogen receptor binding | + | 0.7911 | 79.11% |
| Androgen receptor binding | + | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.6353 | 63.53% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | + | 0.6832 | 68.32% |
| PPAR gamma | + | 0.8153 | 81.53% |
| Honey bee toxicity | - | 0.7451 | 74.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8517 | 85.17% |
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 | 99.04% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.07% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.80% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.67% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.98% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.78% | 94.42% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.10% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 82.94% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.15% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.47% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
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 | 42631324 |
| LOTUS | LTS0148737 |
| wikiData | Q104968848 |