[(4R,6R)-6-[(3S,3aR,4S,5R,8aS)-3,4-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]-2-methylhept-2-en-4-yl] acetate
| Internal ID | 759ef9cd-f2cd-42d9-93c7-b3834fc6908d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | [(4R,6R)-6-[(3S,3aR,4S,5R,8aS)-3,4-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]-2-methylhept-2-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-13(2)11-17(26-16(5)23)12-15(4)19-8-7-14(3)18-9-10-22(6,25)20(18)21(19)24/h9-11,15,17-21,24-25H,3,7-8,12H2,1-2,4-6H3/t15-,17+,18-,19-,20-,21+,22+/m1/s1 |
| InChI Key | BXSRYJDBFLTMMB-MBBFQREYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(4R,6R)-6-[(3S,3aR,4S,5R,8aS)-3,4-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]-2-methylhept-2-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b61ee730-85e4-11ee-adce-5f5c92138b21.jpg "2D Structure of [(4R,6R)-6-[(3S,3aR,4S,5R,8aS)-3,4-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]-2-methylhept-2-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | - | 0.5375 | 53.75% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6682 | 66.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | - | 0.3840 | 38.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6347 | 63.47% |
| P-glycoprotein inhibitior | - | 0.6881 | 68.81% |
| P-glycoprotein substrate | - | 0.5865 | 58.65% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6591 | 65.91% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.5584 | 55.84% |
| CYP2C8 inhibition | + | 0.4636 | 46.36% |
| CYP inhibitory promiscuity | - | 0.8402 | 84.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6670 | 66.70% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | + | 0.5150 | 51.50% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.6044 | 60.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5242 | 52.42% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | - | 0.7154 | 71.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5480 | 54.80% |
| Acute Oral Toxicity (c) | II | 0.3607 | 36.07% |
| Estrogen receptor binding | + | 0.6883 | 68.83% |
| Androgen receptor binding | + | 0.5285 | 52.85% |
| Thyroid receptor binding | - | 0.5355 | 53.55% |
| Glucocorticoid receptor binding | + | 0.7794 | 77.94% |
| Aromatase binding | - | 0.6127 | 61.27% |
| PPAR gamma | - | 0.5279 | 52.79% |
| Honey bee toxicity | - | 0.6929 | 69.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.99% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.79% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.92% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.93% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.87% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.73% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.80% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.00% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.82% | 94.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.76% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.18% | 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 | 162939314 |
| LOTUS | LTS0057324 |
| wikiData | Q105006366 |