sarcophytonolides E
| Internal ID | 884380f5-fcc7-45b3-8752-89381f5e72dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3S,5S,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-15-one |
| SMILES (Canonical) | CC1CCC=C(CCC(C2C=C(CC(C1)O)C(=O)O2)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/CC[C@H]([C@H]2C=C(C[C@H](C1)O)C(=O)O2)C(C)C)\C |
| InChI | InChI=1S/C20H32O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,17-19,21H,5,7-11H2,1-4H3/b14-6+/t15-,17-,18-,19+/m0/s1 |
| InChI Key | ZHOQSUGYUQVEER-MXPJZEDJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Sarcophytonolide E |
| CHEMBL523069 |
| InChI=1/C20H32O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,17-19,21H,5,7-11H2,1-4H3/b14-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7953 | 79.53% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6364 | 63.64% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6666 | 66.66% |
| P-glycoprotein inhibitior | - | 0.7626 | 76.26% |
| P-glycoprotein substrate | - | 0.7132 | 71.32% |
| CYP3A4 substrate | + | 0.5686 | 56.86% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.8073 | 80.73% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.7691 | 76.91% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | + | 0.5179 | 51.79% |
| CYP2C8 inhibition | - | 0.8211 | 82.11% |
| CYP inhibitory promiscuity | - | 0.9278 | 92.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6175 | 61.75% |
| Eye corrosion | - | 0.9511 | 95.11% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3958 | 39.58% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6152 | 61.52% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7061 | 70.61% |
| Acute Oral Toxicity (c) | III | 0.5917 | 59.17% |
| Estrogen receptor binding | - | 0.5239 | 52.39% |
| Androgen receptor binding | - | 0.5202 | 52.02% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.6115 | 61.15% |
| Aromatase binding | - | 0.6991 | 69.91% |
| PPAR gamma | - | 0.6722 | 67.22% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9507 | 95.07% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.53% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.44% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.59% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.40% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.22% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.68% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.96% | 98.75% |
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 | 11652681 |
| NPASS | NPC219434 |
| LOTUS | LTS0126394 |
| wikiData | Q105375906 |