Emericolin C
| Internal ID | 01137a8c-cf0a-4909-86e6-328d3de2bf18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1R,3S,4S,6R,7R,8Z,11S,12S,13S,16S)-1,4,8,16-tetramethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol |
| SMILES (Canonical) | CC1CC(C2C1CC3(CCC4(CCC(C4C3CC=C2C)C(=C)C)C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C)C(=C)C)C)C)O |
| InChI | InChI=1S/C25H40O/c1-15(2)18-9-10-24(5)11-12-25(6)14-19-17(4)13-21(26)22(19)16(3)7-8-20(25)23(18)24/h7,17-23,26H,1,8-14H2,2-6H3/b16-7-/t17-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1 |
| InChI Key | SASNKCWSBOFUJF-QKWCIUSQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H40O |
| Molecular Weight | 356.60 g/mol |
| Exact Mass | 356.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| isopropenyl(tetramethyl)[?]ol |
| CHEMBL485668 |
| Cyclopenta[4,5]cyclooct[1,2-e]inden-9-ol, 1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydro-2a,8,11,12a-tetramethyl-5-(1-methylethenyl)-, (2aS,5S,5aS,5bS,8aR,9R,11S,11aS,12aR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.5523 | 55.23% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7653 | 76.53% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.8694 | 86.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6542 | 65.42% |
| P-glycoprotein inhibitior | - | 0.7482 | 74.82% |
| P-glycoprotein substrate | + | 0.5222 | 52.22% |
| CYP3A4 substrate | + | 0.6443 | 64.43% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8391 | 83.91% |
| CYP2C9 inhibition | - | 0.7684 | 76.84% |
| CYP2C19 inhibition | - | 0.7425 | 74.25% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.6704 | 67.04% |
| CYP2C8 inhibition | + | 0.4942 | 49.42% |
| CYP inhibitory promiscuity | - | 0.8815 | 88.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5549 | 55.49% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.8999 | 89.99% |
| Skin irritation | + | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7290 | 72.90% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6678 | 66.78% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6546 | 65.46% |
| Acute Oral Toxicity (c) | III | 0.8735 | 87.35% |
| Estrogen receptor binding | + | 0.8324 | 83.24% |
| Androgen receptor binding | + | 0.6389 | 63.89% |
| Thyroid receptor binding | + | 0.7226 | 72.26% |
| Glucocorticoid receptor binding | + | 0.7602 | 76.02% |
| Aromatase binding | + | 0.5964 | 59.64% |
| PPAR gamma | + | 0.5619 | 56.19% |
| Honey bee toxicity | - | 0.7001 | 70.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.85% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.33% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.01% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.04% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.25% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.47% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.88% | 93.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.66% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.47% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.60% | 86.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.14% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6480209 |
| LOTUS | LTS0240826 |
| wikiData | Q105249091 |