11-Eudesmene-1alpha,6beta-diol
| Internal ID | 4219bec5-1ea0-4e54-9046-f89ac6d0e544 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (1S,4R,4aR,5R,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h10-14,16-17H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14-,15-/m1/s1 |
| InChI Key | RXAFLEDZEBYEQU-PEZGRIKUSA-N |
| Popularity | 2 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 | 3.20 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:204403 |
| (1S,4R,4aR,5R,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5512 | 55.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4658 | 46.58% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8621 | 86.21% |
| P-glycoprotein inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein substrate | - | 0.7654 | 76.54% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.6405 | 64.05% |
| CYP2C9 inhibition | - | 0.8699 | 86.99% |
| CYP2C19 inhibition | - | 0.7085 | 70.85% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.7448 | 74.48% |
| CYP2C8 inhibition | - | 0.8113 | 81.13% |
| CYP inhibitory promiscuity | - | 0.8112 | 81.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5557 | 55.57% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.6644 | 66.44% |
| Skin irritation | + | 0.5446 | 54.46% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6484 | 64.84% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5628 | 56.28% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | - | 0.6233 | 62.33% |
| Androgen receptor binding | + | 0.5358 | 53.58% |
| Thyroid receptor binding | - | 0.5302 | 53.02% |
| Glucocorticoid receptor binding | - | 0.5398 | 53.98% |
| Aromatase binding | - | 0.6467 | 64.67% |
| PPAR gamma | - | 0.7629 | 76.29% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.00% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.40% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.04% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.94% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.91% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.75% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.30% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.25% | 98.10% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.28% | 83.82% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.83% | 97.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.44% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.75% | 92.86% |
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 | 54754034 |
| LOTUS | LTS0198739 |
| wikiData | Q77385541 |