Rhodinol
| Internal ID | 4402bf50-2dcb-436b-bf3e-540b3f341787 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S)-3,7-dimethyloct-7-en-1-ol |
| SMILES (Canonical) | CC(CCCC(=C)C)CCO |
| SMILES (Isomeric) | C[C@@H](CCCC(=C)C)CCO |
| InChI | InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3/t10-/m0/s1 |
| InChI Key | JGQFVRIQXUFPAH-JTQLQIEISA-N |
| Popularity | 36 references in papers |
| Molecular Formula | C10H20O |
| Molecular Weight | 156.26 g/mol |
| Exact Mass | 156.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 6812-78-8 |
| (3S)-3,7-dimethyloct-7-en-1-ol |
| Rhodinol (natural) |
| Rhodinol, (-)- |
| FEMA No. 2980 |
| 7-Octen-1-ol, 3,7-dimethyl-, (S)- |
| (-)-.alpha.-Citronellol |
| alpha-Citronellol, (-)- |
| (S)-3,7-Dimethyl-7-octen-1-ol |
| (-)-Rhodinol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.9302 | 93.02% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7380 | 73.80% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.8207 | 82.07% |
| CYP3A4 substrate | - | 0.6413 | 64.13% |
| CYP2C9 substrate | - | 0.6591 | 65.91% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.8323 | 83.23% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9101 | 91.01% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.7995 | 79.95% |
| CYP2C8 inhibition | - | 0.9882 | 98.82% |
| CYP inhibitory promiscuity | - | 0.8734 | 87.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.7215 | 72.15% |
| Eye corrosion | + | 0.5064 | 50.64% |
| Eye irritation | + | 0.9865 | 98.65% |
| Skin irritation | + | 0.7030 | 70.30% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6807 | 68.07% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5666 | 56.66% |
| skin sensitisation | + | 0.8966 | 89.66% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5193 | 51.93% |
| Acute Oral Toxicity (c) | III | 0.8745 | 87.45% |
| Estrogen receptor binding | - | 0.9641 | 96.41% |
| Androgen receptor binding | - | 0.9268 | 92.68% |
| Thyroid receptor binding | - | 0.7141 | 71.41% |
| Glucocorticoid receptor binding | - | 0.7719 | 77.19% |
| Aromatase binding | - | 0.8515 | 85.15% |
| PPAR gamma | - | 0.9012 | 90.12% |
| Honey bee toxicity | - | 0.9299 | 92.99% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | + | 0.9097 | 90.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.01% | 97.29% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.89% | 91.49% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.45% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.56% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.12% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.11% | 97.25% |
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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