(1R,5R,9R)-2,6-dimethylidene-9-prop-1-en-2-ylcyclodecane-1,5-diol
| Internal ID | 2912612f-f534-4cb2-bbf6-82541716b43f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1R,5R,9R)-2,6-dimethylidene-9-prop-1-en-2-ylcyclodecane-1,5-diol |
| SMILES (Canonical) | CC(=C)C1CCC(=C)C(CCC(=C)C(C1)O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CCC(=C)[C@@H](CCC(=C)[C@@H](C1)O)O |
| InChI | InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(16)8-6-12(4)15(17)9-13/h13-17H,1,3-9H2,2H3/t13-,14-,15-/m1/s1 |
| InChI Key | LFGFKWGAGHTKPW-RBSFLKMASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5135 | 51.35% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6010 | 60.10% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9674 | 96.74% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9353 | 93.53% |
| P-glycoprotein inhibitior | - | 0.9431 | 94.31% |
| P-glycoprotein substrate | - | 0.8390 | 83.90% |
| CYP3A4 substrate | - | 0.5704 | 57.04% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.8495 | 84.95% |
| CYP2C9 inhibition | - | 0.9058 | 90.58% |
| CYP2C19 inhibition | - | 0.8316 | 83.16% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.7045 | 70.45% |
| CYP2C8 inhibition | - | 0.9403 | 94.03% |
| CYP inhibitory promiscuity | - | 0.8265 | 82.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.5963 | 59.63% |
| Eye corrosion | - | 0.8731 | 87.31% |
| Eye irritation | + | 0.8117 | 81.17% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9005 | 90.05% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5589 | 55.89% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6712 | 67.12% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5344 | 53.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5442 | 54.42% |
| Acute Oral Toxicity (c) | III | 0.7375 | 73.75% |
| Estrogen receptor binding | - | 0.6339 | 63.39% |
| Androgen receptor binding | - | 0.7318 | 73.18% |
| Thyroid receptor binding | - | 0.6298 | 62.98% |
| Glucocorticoid receptor binding | + | 0.5577 | 55.77% |
| Aromatase binding | - | 0.7537 | 75.37% |
| PPAR gamma | - | 0.7668 | 76.68% |
| Honey bee toxicity | - | 0.9151 | 91.51% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9076 | 90.76% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.57% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.53% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.36% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.80% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.96% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.31% | 95.89% |
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 | 163037725 |
| LOTUS | LTS0079111 |
| wikiData | Q105151006 |