4,10-Dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
| Internal ID | 48476bf8-5437-4c73-b9b4-09f5f7d8350d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-12(2)10-16-11-15(5)18-9-6-13(3)17-8-7-14(4)19(17)20(18)21-16/h7,10,15-20H,3,6,8-9,11H2,1-2,4-5H3 |
| InChI Key | SJRLAXDCOGHISS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,10-Dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran](https://plantaedb.com/storage/docs/compounds/2023/11/07624b60-861a-11ee-af8f-952c611ad05c.jpg "2D Structure of 4,10-Dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.8432 | 84.32% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4365 | 43.65% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7587 | 75.87% |
| P-glycoprotein inhibitior | - | 0.7138 | 71.38% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6798 | 67.98% |
| CYP3A4 inhibition | - | 0.8832 | 88.32% |
| CYP2C9 inhibition | - | 0.7252 | 72.52% |
| CYP2C19 inhibition | - | 0.5756 | 57.56% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | + | 0.5849 | 58.49% |
| CYP2C8 inhibition | - | 0.6250 | 62.50% |
| CYP inhibitory promiscuity | - | 0.8373 | 83.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9106 | 91.06% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | + | 0.5140 | 51.40% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7870 | 78.70% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | + | 0.6973 | 69.73% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6800 | 68.00% |
| Acute Oral Toxicity (c) | III | 0.7943 | 79.43% |
| Estrogen receptor binding | - | 0.4943 | 49.43% |
| Androgen receptor binding | + | 0.5596 | 55.96% |
| Thyroid receptor binding | + | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | - | 0.4650 | 46.50% |
| Aromatase binding | - | 0.7140 | 71.40% |
| PPAR gamma | - | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.7509 | 75.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9538 | 95.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.74% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.25% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.61% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.45% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.16% | 89.05% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.14% | 94.80% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.06% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.22% | 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 | 73999879 |
| LOTUS | LTS0103040 |
| wikiData | Q105254507 |