Sclerophytin E
| Internal ID | 72c47d05-ea9e-4d39-9448-1e75ca6dfc16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC(=C)C2C1C3C(CCC(C(CC2O3)(C)O)O)(C)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CCC(=C)[C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H]([C@@](C[C@H]2O3)(C)O)O)(C)OC(=O)C |
| InChI | InChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-21(5,25)17(24)9-10-22(6,27-14(4)23)20(26-16)19(15)18/h12,15-20,24-25H,3,7-11H2,1-2,4-6H3/t15-,16-,17+,18-,19-,20-,21+,22-/m1/s1 |
| InChI Key | MISONEVIRFNWCQ-UTEQDJHMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| sclerophytin B |
| CHEMBL1097089 |
| [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-Dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.5378 | 53.78% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7470 | 74.70% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.8035 | 80.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.7165 | 71.65% |
| P-glycoprotein inhibitior | - | 0.6559 | 65.59% |
| P-glycoprotein substrate | - | 0.6665 | 66.65% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.6021 | 60.21% |
| CYP2C9 inhibition | - | 0.6447 | 64.47% |
| CYP2C19 inhibition | - | 0.6012 | 60.12% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6934 | 69.34% |
| CYP inhibitory promiscuity | - | 0.9258 | 92.58% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5864 | 58.64% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | + | 0.5766 | 57.66% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5680 | 56.80% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5743 | 57.43% |
| skin sensitisation | - | 0.7714 | 77.14% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7638 | 76.38% |
| Acute Oral Toxicity (c) | I | 0.4107 | 41.07% |
| Estrogen receptor binding | + | 0.8202 | 82.02% |
| Androgen receptor binding | + | 0.6436 | 64.36% |
| Thyroid receptor binding | + | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | + | 0.7586 | 75.86% |
| Aromatase binding | + | 0.5970 | 59.70% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8147 | 81.47% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.48% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.75% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.73% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.37% | 96.43% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.14% | 82.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.25% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.41% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.81% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.17% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.15% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.83% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.10% | 92.62% |
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 | 14313366 |
| LOTUS | LTS0197269 |
| wikiData | Q104402963 |