Perenniporide D
| Internal ID | fb7ba22b-a43d-41fd-847a-e05a0d44c6b3 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (2R,4aS,10bR)-8-ethyl-2,7,10b-trihydroxy-4a,9-dimethoxy-2,5-dihydro-1H-benzo[f]chromene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O8/c1-4-8-12(23-2)5-9-13(14(8)20)10(18)7-17(24-3)16(9,22)6-11(19)15(21)25-17/h5,11,19-20,22H,4,6-7H2,1-3H3/t11-,16-,17+/m1/s1 |
| InChI Key | SEXRKUXABLFHSA-LQAWEQHXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20O8 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL2253038 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9209 | 92.09% |
| Caco-2 | + | 0.6694 | 66.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4721 | 47.21% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.8620 | 86.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6332 | 63.32% |
| P-glycoprotein inhibitior | - | 0.8710 | 87.10% |
| P-glycoprotein substrate | - | 0.5597 | 55.97% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 0.7950 | 79.50% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.7482 | 74.82% |
| CYP2C9 inhibition | - | 0.9111 | 91.11% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9042 | 90.42% |
| CYP1A2 inhibition | - | 0.6516 | 65.16% |
| CYP2C8 inhibition | + | 0.5756 | 57.56% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6752 | 67.52% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7461 | 74.61% |
| Skin irritation | - | 0.7347 | 73.47% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6480 | 64.80% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | + | 0.5045 | 50.45% |
| skin sensitisation | - | 0.8859 | 88.59% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4611 | 46.11% |
| Estrogen receptor binding | + | 0.7688 | 76.88% |
| Androgen receptor binding | + | 0.7214 | 72.14% |
| Thyroid receptor binding | + | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.6769 | 67.69% |
| Aromatase binding | - | 0.5473 | 54.73% |
| PPAR gamma | + | 0.7530 | 75.30% |
| Honey bee toxicity | - | 0.8321 | 83.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 | 98.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.30% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.17% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.06% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.25% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.28% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.02% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.63% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.96% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.12% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.21% | 97.21% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.18% | 94.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.51% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.41% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60199566 |
| LOTUS | LTS0092012 |
| wikiData | Q77421834 |