8,9-dihydrogreensporone C
| Internal ID | e0352b5e-c2f5-4739-8184-480808afdb21 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione |
| SMILES (Canonical) | CC1CCCCCCCC(=O)CC2=C(C(=CC(=C2)O)OC)C(=O)O1 |
| SMILES (Isomeric) | C[C@H]1CCCCCCCC(=O)CC2=C(C(=CC(=C2)O)OC)C(=O)O1 |
| InChI | InChI=1S/C19H26O5/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/h11-13,21H,3-10H2,1-2H3/t13-/m0/s1 |
| InChI Key | OWHJIFBGXNKCCV-ZDUSSCGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26O5 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL3334717 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.6698 | 66.98% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5386 | 53.86% |
| P-glycoprotein inhibitior | - | 0.7165 | 71.65% |
| P-glycoprotein substrate | - | 0.8745 | 87.45% |
| CYP3A4 substrate | + | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 0.5743 | 57.43% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.6547 | 65.47% |
| CYP2C9 inhibition | - | 0.8887 | 88.87% |
| CYP2C19 inhibition | - | 0.7714 | 77.14% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | + | 0.7621 | 76.21% |
| CYP2C8 inhibition | + | 0.4830 | 48.30% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7331 | 73.31% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | - | 0.7588 | 75.88% |
| Skin irritation | - | 0.7480 | 74.80% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6598 | 65.98% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5355 | 53.55% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7419 | 74.19% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7154 | 71.54% |
| Acute Oral Toxicity (c) | III | 0.4201 | 42.01% |
| Estrogen receptor binding | + | 0.5280 | 52.80% |
| Androgen receptor binding | + | 0.6367 | 63.67% |
| Thyroid receptor binding | - | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | - | 0.5284 | 52.84% |
| PPAR gamma | + | 0.6743 | 67.43% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 | 98.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.50% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.29% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.02% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.75% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.40% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.83% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.29% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.51% | 82.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.77% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.51% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.44% | 96.21% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.01% | 95.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.75% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.40% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.55% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 118713994 |
| LOTUS | LTS0131301 |
| wikiData | Q77280394 |