Greensporone C
| Internal ID | d5f55250-5ee9-4ce5-9ad1-fde698ba1b42 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,10E)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h7,9,11-13,21H,3-6,8,10H2,1-2H3/b9-7+/t13-/m0/s1 |
| InChI Key | KJSCBKPBVNGONE-XOVSCCBYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H24O5 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4S,10E)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione |
| (4S,10E)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo(12.4.0)octadeca-1(14),10,15,17-tetraene-2,12-dione |
| RefChem:144403 |
| CHEMBL3334712 |
| SCHEMBL18290207 |
| SCHEMBL29414115 |
| CHEBI:223902 |
| BDBM50129085 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.6313 | 63.13% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6861 | 68.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6147 | 61.47% |
| P-glycoprotein inhibitior | - | 0.5693 | 56.93% |
| P-glycoprotein substrate | - | 0.8467 | 84.67% |
| CYP3A4 substrate | + | 0.6008 | 60.08% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.5095 | 50.95% |
| CYP2C9 inhibition | - | 0.9003 | 90.03% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | + | 0.7781 | 77.81% |
| CYP2C8 inhibition | + | 0.4873 | 48.73% |
| CYP inhibitory promiscuity | - | 0.9151 | 91.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8555 | 85.55% |
| Carcinogenicity (trinary) | Non-required | 0.7320 | 73.20% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.7284 | 72.84% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7182 | 71.82% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8372 | 83.72% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5773 | 57.73% |
| Acute Oral Toxicity (c) | II | 0.3481 | 34.81% |
| Estrogen receptor binding | - | 0.5351 | 53.51% |
| Androgen receptor binding | + | 0.7236 | 72.36% |
| Thyroid receptor binding | - | 0.7048 | 70.48% |
| Glucocorticoid receptor binding | + | 0.7583 | 75.83% |
| Aromatase binding | + | 0.5836 | 58.36% |
| PPAR gamma | + | 0.6453 | 64.53% |
| Honey bee toxicity | - | 0.9241 | 92.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.83% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.60% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.23% | 99.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.07% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.70% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.15% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.25% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.15% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.05% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.02% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.25% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.36% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.99% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.95% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.76% | 99.17% |
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 | 118713989 |
| LOTUS | LTS0094211 |
| wikiData | Q77573219 |