Greensporone A
| Internal ID | bcaf2f7f-9075-4c81-a6c5-e0995dfcfcdb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,10E)-15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-11,23H,3,5,7-9H2,1-2H3/b6-4+/t11-/m0/s1 |
| InChI Key | WJNTWPSDKYZENI-MALLOTDXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H21ClO6 |
| Molecular Weight | 380.80 g/mol |
| Exact Mass | 380.1026661 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4S,10E)-15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione |
| (4S,10E)-15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo(12.4.0)octadeca-1(18),10,14,16-tetraene-2,7,12-trione |
| RefChem:144401 |
| CHEMBL3334710 |
| CHEBI:219510 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.6177 | 61.77% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6829 | 68.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7714 | 77.14% |
| P-glycoprotein inhibitior | - | 0.6280 | 62.80% |
| P-glycoprotein substrate | - | 0.7478 | 74.78% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.6283 | 62.83% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.7265 | 72.65% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | + | 0.6301 | 63.01% |
| CYP2C8 inhibition | + | 0.4633 | 46.33% |
| CYP inhibitory promiscuity | - | 0.8742 | 87.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7468 | 74.68% |
| Carcinogenicity (trinary) | Non-required | 0.5670 | 56.70% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | - | 0.7361 | 73.61% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6454 | 64.54% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5795 | 57.95% |
| skin sensitisation | - | 0.8038 | 80.38% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7281 | 72.81% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | II | 0.4017 | 40.17% |
| Estrogen receptor binding | + | 0.7402 | 74.02% |
| Androgen receptor binding | + | 0.6585 | 65.85% |
| Thyroid receptor binding | - | 0.6155 | 61.55% |
| Glucocorticoid receptor binding | + | 0.7888 | 78.88% |
| Aromatase binding | + | 0.6559 | 65.59% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.8783 | 87.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.86% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.18% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.68% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.17% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.94% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.17% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.79% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.25% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.48% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.39% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.30% | 92.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.72% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.43% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.25% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.38% | 91.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.90% | 99.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.42% | 91.19% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.15% | 82.67% |
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 | 118713987 |
| LOTUS | LTS0225401 |
| wikiData | Q77567902 |