Penicieudesmol G
| Internal ID | 6f9e08a9-d39c-4e52-b256-e1330183403a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (1R,2R,4R,4aR,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,2-diol |
| SMILES (Canonical) | CC1CC(C(C2(C1CC(CC2)C(=C)CO)C)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@@H]([C@@]2([C@@H]1C[C@H](CC2)C(=C)CO)C)O)O |
| InChI | InChI=1S/C15H26O3/c1-9-6-13(17)14(18)15(3)5-4-11(7-12(9)15)10(2)8-16/h9,11-14,16-18H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m1/s1 |
| InChI Key | FCRVYTFWLQYQSF-NPEPDHPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1R,2R,4R,4aR,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,2-diol |
| RefChem:170842 |
| CHEBI:228090 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6497 | 64.97% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6705 | 67.05% |
| BSEP inhibitior | - | 0.8993 | 89.93% |
| P-glycoprotein inhibitior | - | 0.9222 | 92.22% |
| P-glycoprotein substrate | - | 0.7559 | 75.59% |
| CYP3A4 substrate | + | 0.6303 | 63.03% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7438 | 74.38% |
| CYP3A4 inhibition | - | 0.6535 | 65.35% |
| CYP2C9 inhibition | - | 0.8478 | 84.78% |
| CYP2C19 inhibition | - | 0.8202 | 82.02% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8476 | 84.76% |
| CYP2C8 inhibition | - | 0.8018 | 80.18% |
| CYP inhibitory promiscuity | - | 0.8865 | 88.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7007 | 70.07% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.6389 | 63.89% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5600 | 56.00% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5049 | 50.49% |
| skin sensitisation | - | 0.7404 | 74.04% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7811 | 78.11% |
| Acute Oral Toxicity (c) | III | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.6849 | 68.49% |
| Androgen receptor binding | + | 0.5575 | 55.75% |
| Thyroid receptor binding | + | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.6687 | 66.87% |
| Aromatase binding | + | 0.5939 | 59.39% |
| PPAR gamma | - | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.9066 | 90.66% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.25% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.88% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.93% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.38% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.53% | 97.64% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.78% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.23% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.74% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.18% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.32% | 97.79% |
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 | 146682532 |
| LOTUS | LTS0156298 |
| wikiData | Q105104911 |