(1R,2S,6E,10S)-3-Methylene-7-methyl-10-isopropyl-6-cyclodecene-1,2-diol
| Internal ID | d880b5f8-85d0-4ec1-8927-26bdf9f9700c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1S,2R,3S,6E)-6-methyl-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol |
| SMILES (Canonical) | CC1=CCCC(=C)C(C(C(CC1)C(C)C)O)O |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@@H]([C@@H]([C@@H](CC1)C(C)C)O)O |
| InChI | InChI=1S/C15H26O2/c1-10(2)13-9-8-11(3)6-5-7-12(4)14(16)15(13)17/h6,10,13-17H,4-5,7-9H2,1-3H3/b11-6+/t13-,14-,15+/m0/s1 |
| InChI Key | NWWKYVMTWNUWHC-JWHNLWTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.6163 | 61.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5794 | 57.94% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8204 | 82.04% |
| P-glycoprotein inhibitior | - | 0.9152 | 91.52% |
| P-glycoprotein substrate | - | 0.9074 | 90.74% |
| CYP3A4 substrate | - | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.8066 | 80.66% |
| CYP2D6 substrate | - | 0.7282 | 72.82% |
| CYP3A4 inhibition | - | 0.7420 | 74.20% |
| CYP2C9 inhibition | - | 0.7240 | 72.40% |
| CYP2C19 inhibition | - | 0.6798 | 67.98% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.6157 | 61.57% |
| CYP2C8 inhibition | - | 0.9163 | 91.63% |
| CYP inhibitory promiscuity | - | 0.7923 | 79.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6453 | 64.53% |
| Eye corrosion | - | 0.9280 | 92.80% |
| Eye irritation | - | 0.8778 | 87.78% |
| Skin irritation | - | 0.5138 | 51.38% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4783 | 47.83% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6434 | 64.34% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6715 | 67.15% |
| Acute Oral Toxicity (c) | III | 0.6599 | 65.99% |
| Estrogen receptor binding | - | 0.8818 | 88.18% |
| Androgen receptor binding | - | 0.6579 | 65.79% |
| Thyroid receptor binding | - | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | - | 0.5725 | 57.25% |
| Aromatase binding | - | 0.8381 | 83.81% |
| PPAR gamma | - | 0.7469 | 74.69% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.96% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.34% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.20% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.50% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.27% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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