Emericellene B
| Internal ID | 2be960c6-715c-4494-8222-e9eea18a642c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1R,3E,7E,11R,12S,15S)-4,8-dimethyl-15-(4-methylpent-3-enyl)spiro[bicyclo[9.3.1]pentadeca-3,7-diene-12,2'-oxirane]-15-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O3/c1-18(2)7-6-15-25(23(26)27)21-12-10-19(3)8-5-9-20(4)11-13-22(25)24(16-14-21)17-28-24/h7,9-10,21-22H,5-6,8,11-17H2,1-4H3,(H,26,27)/b19-10+,20-9+/t21-,22-,24+,25-/m0/s1 |
| InChI Key | OWVLOVXPEXDJOR-DFICHUKNSA-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) | 49.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.5876 | 58.76% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7217 | 72.17% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9621 | 96.21% |
| P-glycoprotein inhibitior | - | 0.6021 | 60.21% |
| P-glycoprotein substrate | - | 0.7455 | 74.55% |
| CYP3A4 substrate | + | 0.6133 | 61.33% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.7744 | 77.44% |
| CYP2C9 inhibition | + | 0.5519 | 55.19% |
| CYP2C19 inhibition | - | 0.6077 | 60.77% |
| CYP2D6 inhibition | - | 0.9157 | 91.57% |
| CYP1A2 inhibition | - | 0.5645 | 56.45% |
| CYP2C8 inhibition | - | 0.5610 | 56.10% |
| CYP inhibitory promiscuity | - | 0.8110 | 81.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | - | 0.8385 | 83.85% |
| Skin irritation | - | 0.7096 | 70.96% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6091 | 60.91% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5068 | 50.68% |
| skin sensitisation | + | 0.6114 | 61.14% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6978 | 69.78% |
| Acute Oral Toxicity (c) | III | 0.5430 | 54.30% |
| Estrogen receptor binding | + | 0.6134 | 61.34% |
| Androgen receptor binding | - | 0.4903 | 49.03% |
| Thyroid receptor binding | + | 0.6334 | 63.34% |
| Glucocorticoid receptor binding | + | 0.6746 | 67.46% |
| Aromatase binding | + | 0.6512 | 65.12% |
| PPAR gamma | + | 0.6025 | 60.25% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 | 96.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.82% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.86% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.20% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.60% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.56% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.47% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
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 | 139588257 |
| LOTUS | LTS0196755 |
| wikiData | Q105202319 |