5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
| Internal ID | 36c2153a-2050-4455-8420-d7d8a495c92c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | 5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | CC1=CCC2C1C(C(CCC2=C)C3(CCC(O3)C(C)(C)O)C)O |
| SMILES (Isomeric) | CC1=CCC2C1C(C(CCC2=C)C3(CCC(O3)C(C)(C)O)C)O |
| InChI | InChI=1S/C20H32O3/c1-12-7-9-15(18(21)17-13(2)6-8-14(12)17)20(5)11-10-16(23-20)19(3,4)22/h6,14-18,21-22H,1,7-11H2,2-5H3 |
| InChI Key | VKLKRGLKYBVHLB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/afe48330-8818-11ee-b0d8-0185ed7aa84d.jpg "2D Structure of 5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.5671 | 56.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5677 | 56.77% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8515 | 85.15% |
| P-glycoprotein inhibitior | - | 0.7340 | 73.40% |
| P-glycoprotein substrate | - | 0.7637 | 76.37% |
| CYP3A4 substrate | + | 0.6636 | 66.36% |
| CYP2C9 substrate | - | 0.7768 | 77.68% |
| CYP2D6 substrate | - | 0.7159 | 71.59% |
| CYP3A4 inhibition | - | 0.7917 | 79.17% |
| CYP2C9 inhibition | - | 0.6606 | 66.06% |
| CYP2C19 inhibition | - | 0.6012 | 60.12% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | + | 0.5546 | 55.46% |
| CYP2C8 inhibition | + | 0.5421 | 54.21% |
| CYP inhibitory promiscuity | - | 0.7269 | 72.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5415 | 54.15% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9539 | 95.39% |
| Skin irritation | - | 0.5824 | 58.24% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4619 | 46.19% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5930 | 59.30% |
| skin sensitisation | - | 0.7236 | 72.36% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | III | 0.4053 | 40.53% |
| Estrogen receptor binding | + | 0.8436 | 84.36% |
| Androgen receptor binding | + | 0.5962 | 59.62% |
| Thyroid receptor binding | + | 0.7780 | 77.80% |
| Glucocorticoid receptor binding | + | 0.8139 | 81.39% |
| Aromatase binding | + | 0.5864 | 58.64% |
| PPAR gamma | - | 0.5081 | 50.81% |
| Honey bee toxicity | - | 0.8409 | 84.09% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.16% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.58% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.05% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.28% | 99.43% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.25% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.81% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.61% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.84% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.32% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.16% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14865790 |
| LOTUS | LTS0143453 |
| wikiData | Q105287847 |