gyrosanol C
| Internal ID | 873ff4fd-b141-432c-a4f1-80dbf3e30965 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,5E,9R)-6-methyl-9-(6-methylhepta-1,5-dien-2-yl)-2-methylidenecyclodec-5-en-1-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C(CC(CC1)C(=C)CCC=C(C)C)O |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@H](C[C@@H](CC1)C(=C)CCC=C(C)C)O |
| InChI | InChI=1S/C20H32O/c1-15(2)8-6-10-17(4)19-13-12-16(3)9-7-11-18(5)20(21)14-19/h8-9,19-21H,4-7,10-14H2,1-3H3/b16-9+/t19-,20+/m1/s1 |
| InChI Key | ZQWAPPQJKIEPOV-GRSWLUKJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| RefChem:144932 |
| (1S,5E,9R)-6-methyl-9-(6-methylhepta-1,5-dien-2-yl)-2-methylidenecyclodec-5-en-1-ol |
| CHEMBL1165667 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.8049 | 80.49% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4600 | 46.00% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4881 | 48.81% |
| P-glycoprotein inhibitior | - | 0.7735 | 77.35% |
| P-glycoprotein substrate | - | 0.8319 | 83.19% |
| CYP3A4 substrate | + | 0.5156 | 51.56% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.7127 | 71.27% |
| CYP2C8 inhibition | - | 0.5906 | 59.06% |
| CYP inhibitory promiscuity | - | 0.7700 | 77.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6910 | 69.10% |
| Eye corrosion | - | 0.9160 | 91.60% |
| Eye irritation | + | 0.5373 | 53.73% |
| Skin irritation | + | 0.6081 | 60.81% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4247 | 42.47% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7939 | 79.39% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5059 | 50.59% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6130 | 61.30% |
| Acute Oral Toxicity (c) | III | 0.6841 | 68.41% |
| Estrogen receptor binding | - | 0.6208 | 62.08% |
| Androgen receptor binding | - | 0.6811 | 68.11% |
| Thyroid receptor binding | - | 0.6724 | 67.24% |
| Glucocorticoid receptor binding | + | 0.6544 | 65.44% |
| Aromatase binding | - | 0.7562 | 75.62% |
| PPAR gamma | + | 0.6945 | 69.45% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 | 95.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.41% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.05% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.71% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.96% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.01% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46848862 |
| LOTUS | LTS0266527 |
| wikiData | Q105381792 |