(1S,2S,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,8-triol
| Internal ID | d399e05f-9217-41fa-a43e-43a06731c9a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | (1S,2S,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,8-triol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC(=C)C2CC(C(C2C1O)(C)O)O |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@@H]2C[C@@H]([C@@]([C@H]2[C@@H]1O)(C)O)O |
| InChI | InChI=1S/C20H34O3/c1-12(2)7-6-8-13(3)15-10-9-14(4)16-11-17(21)20(5,23)18(16)19(15)22/h7,13,15-19,21-23H,4,6,8-11H2,1-3,5H3/t13-,15+,16+,17+,18-,19-,20-/m1/s1 |
| InChI Key | BAOGIYQYONINHH-YHJVUZTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,8-triol](https://plantaedb.com/storage/docs/compounds/2023/11/aca33f50-85c7-11ee-aff9-a93012c00e33.jpg "2D Structure of (1S,2S,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,8-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.6341 | 63.41% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4838 | 48.38% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5913 | 59.13% |
| P-glycoprotein inhibitior | - | 0.8348 | 83.48% |
| P-glycoprotein substrate | - | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7344 | 73.44% |
| CYP3A4 inhibition | - | 0.8547 | 85.47% |
| CYP2C9 inhibition | - | 0.6433 | 64.33% |
| CYP2C19 inhibition | - | 0.6096 | 60.96% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.7397 | 73.97% |
| CYP2C8 inhibition | - | 0.8405 | 84.05% |
| CYP inhibitory promiscuity | - | 0.8733 | 87.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6587 | 65.87% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | + | 0.5078 | 50.78% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.7681 | 76.81% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5357 | 53.57% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5144 | 51.44% |
| skin sensitisation | - | 0.6725 | 67.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6601 | 66.01% |
| Acute Oral Toxicity (c) | I | 0.4481 | 44.81% |
| Estrogen receptor binding | + | 0.5438 | 54.38% |
| Androgen receptor binding | + | 0.5914 | 59.14% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.7282 | 72.82% |
| Aromatase binding | - | 0.5738 | 57.38% |
| PPAR gamma | - | 0.5948 | 59.48% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.66% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.06% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.96% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.64% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.19% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.17% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.08% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.13% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.40% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.08% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.06% | 92.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.12% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.97% | 90.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.39% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.19% | 89.50% |
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 | 21583476 |
| LOTUS | LTS0144611 |
| wikiData | Q104922344 |