Maali-3-en-8alpha-ol
| Internal ID | 6fcd475b-e669-4866-bc21-a8fe3aeaa48f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1aR,2S,3aR)-1,1,3a,7-tetramethyl-2,3,4,5,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1=CCCC2(C1C3C(C3(C)C)C(C2)OC(=O)C)C |
| SMILES (Isomeric) | CC1=CCC[C@]2(C1C3[C@H](C3(C)C)[C@H](C2)OC(=O)C)C |
| InChI | InChI=1S/C17H26O2/c1-10-7-6-8-17(5)9-12(19-11(2)18)14-15(13(10)17)16(14,3)4/h7,12-15H,6,8-9H2,1-5H3/t12-,13?,14+,15?,17+/m0/s1 |
| InChI Key | VEQCSHPADXTKMC-GXDWCOFHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8417 | 84.17% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6393 | 63.93% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | - | 0.7752 | 77.52% |
| P-glycoprotein substrate | - | 0.8952 | 89.52% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8086 | 80.86% |
| CYP2C9 inhibition | - | 0.7244 | 72.44% |
| CYP2C19 inhibition | + | 0.7092 | 70.92% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.7534 | 75.34% |
| CYP2C8 inhibition | - | 0.6797 | 67.97% |
| CYP inhibitory promiscuity | - | 0.8085 | 80.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.4797 | 47.97% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.7814 | 78.14% |
| Skin irritation | - | 0.5616 | 56.16% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.6323 | 63.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4468 | 44.68% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | + | 0.7242 | 72.42% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5446 | 54.46% |
| Acute Oral Toxicity (c) | III | 0.8211 | 82.11% |
| Estrogen receptor binding | + | 0.5988 | 59.88% |
| Androgen receptor binding | - | 0.5599 | 55.99% |
| Thyroid receptor binding | + | 0.6124 | 61.24% |
| Glucocorticoid receptor binding | + | 0.5606 | 56.06% |
| Aromatase binding | - | 0.7345 | 73.45% |
| PPAR gamma | - | 0.7176 | 71.76% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 97.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.34% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.65% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.27% | 100.00% |
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 | 139588183 |
| LOTUS | LTS0035959 |
| wikiData | Q105284772 |