Emericella D
| Internal ID | bcddb15d-ac81-47be-8ebb-991b5aa3a382 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1R,3Z,7Z,11S,12R,15S)-12-formyl-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7-diene-15-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,17,21-23H,5-6,8,11-16H2,1-4H3,(H,27,28)/b19-10-,20-9-/t21-,22-,23-,25-/m0/s1 |
| InChI Key | HGOFRFROKBOJJV-WBSGISEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5501 | 55.01% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7063 | 70.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | - | 0.2860 | 28.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | - | 0.5874 | 58.74% |
| P-glycoprotein substrate | - | 0.6679 | 66.79% |
| CYP3A4 substrate | + | 0.6182 | 61.82% |
| CYP2C9 substrate | - | 0.5700 | 57.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8143 | 81.43% |
| CYP2C9 inhibition | - | 0.5705 | 57.05% |
| CYP2C19 inhibition | - | 0.7295 | 72.95% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.4535 | 45.35% |
| CYP inhibitory promiscuity | - | 0.8873 | 88.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9639 | 96.39% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.5771 | 57.71% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6885 | 68.85% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | + | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5694 | 56.94% |
| Acute Oral Toxicity (c) | III | 0.4821 | 48.21% |
| Estrogen receptor binding | + | 0.5985 | 59.85% |
| Androgen receptor binding | - | 0.4885 | 48.85% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | + | 0.6765 | 67.65% |
| Aromatase binding | - | 0.5279 | 52.79% |
| PPAR gamma | + | 0.6756 | 67.56% |
| Honey bee toxicity | - | 0.8808 | 88.08% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 | 96.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.35% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.93% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.28% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.22% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.23% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584305 |
| LOTUS | LTS0261866 |
| wikiData | Q77310183 |