Greensporone F
| Internal ID | 314fae84-07e8-4fcc-a10d-72ec561e2ac9 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (1S,13S,16S)-6-chloro-7-hydroxy-9-methoxy-13-methyl-12,19-dioxatricyclo[14.2.1.05,10]nonadeca-5,7,9-triene-3,11-dione |
| SMILES (Canonical) | CC1CCC2CCC(O2)CC(=O)CC3=C(C(=CC(=C3C(=O)O1)OC)O)Cl |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2CC[C@H](O2)CC(=O)CC3=C(C(=CC(=C3C(=O)O1)OC)O)Cl |
| InChI | InChI=1S/C19H23ClO6/c1-10-3-4-12-5-6-13(26-12)7-11(21)8-14-17(19(23)25-10)16(24-2)9-15(22)18(14)20/h9-10,12-13,22H,3-8H2,1-2H3/t10-,12-,13-/m0/s1 |
| InChI Key | AXZMULHUFVPQHT-DRZSPHRISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H23ClO6 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.1183161 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1S,13S,16S)-6-chloro-7-hydroxy-9-methoxy-13-methyl-12,19-dioxatricyclo[14.2.1.05,10]nonadeca-5,7,9-triene-3,11-dione |
| (1S,13S,16S)-6-chloro-7-hydroxy-9-methoxy-13-methyl-12,19-dioxatricyclo(14.2.1.05,10)nonadeca-5,7,9-triene-3,11-dione |
| RefChem:144406 |
| CHEMBL3334721 |
| CHEBI:198703 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.6024 | 60.24% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6614 | 66.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.8917 | 89.17% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6854 | 68.54% |
| P-glycoprotein inhibitior | - | 0.5954 | 59.54% |
| P-glycoprotein substrate | - | 0.7580 | 75.80% |
| CYP3A4 substrate | + | 0.6372 | 63.72% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.8635 | 86.35% |
| CYP2C9 inhibition | - | 0.7358 | 73.58% |
| CYP2C19 inhibition | - | 0.7286 | 72.86% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | + | 0.6052 | 60.52% |
| CYP2C8 inhibition | - | 0.5789 | 57.89% |
| CYP inhibitory promiscuity | - | 0.8410 | 84.10% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7201 | 72.01% |
| Carcinogenicity (trinary) | Non-required | 0.4351 | 43.51% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9007 | 90.07% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9055 | 90.55% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5163 | 51.63% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | II | 0.3848 | 38.48% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | + | 0.6142 | 61.42% |
| Thyroid receptor binding | - | 0.6477 | 64.77% |
| Glucocorticoid receptor binding | + | 0.8693 | 86.93% |
| Aromatase binding | + | 0.7389 | 73.89% |
| PPAR gamma | + | 0.7494 | 74.94% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.06% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.60% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.44% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.12% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.01% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.58% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.14% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.72% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.99% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.97% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.48% | 97.09% |
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 | 118713998 |
| LOTUS | LTS0061090 |
| wikiData | Q75062826 |