[(4R,6R)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate
| Internal ID | ce60d61f-5d7f-4ad1-a086-cb9542ff8407 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | [(4R,6R)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O3/c1-13(2)11-18(25-17(6)23)12-16(5)20-10-7-14(3)19-9-8-15(4)21(19)22(20)24/h8,11,16,18-22,24H,3,7,9-10,12H2,1-2,4-6H3/t16-,18+,19+,20+,21-,22-/m1/s1 |
| InChI Key | SCPIFSIRADMOGZ-RDGNZTEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(4R,6R)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cb673c50-8644-11ee-97ee-afd2acf14123.jpg "2D Structure of [(4R,6R)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5283 | 52.83% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.8016 | 80.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6254 | 62.54% |
| P-glycoprotein inhibitior | - | 0.6121 | 61.21% |
| P-glycoprotein substrate | - | 0.6165 | 61.65% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.7400 | 74.00% |
| CYP2C9 inhibition | - | 0.6735 | 67.35% |
| CYP2C19 inhibition | - | 0.7214 | 72.14% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.6013 | 60.13% |
| CYP2C8 inhibition | + | 0.4470 | 44.70% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9284 | 92.84% |
| Skin irritation | - | 0.5819 | 58.19% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4672 | 46.72% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.5825 | 58.25% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5567 | 55.67% |
| Acute Oral Toxicity (c) | III | 0.4903 | 49.03% |
| Estrogen receptor binding | + | 0.6475 | 64.75% |
| Androgen receptor binding | + | 0.6101 | 61.01% |
| Thyroid receptor binding | - | 0.5576 | 55.76% |
| Glucocorticoid receptor binding | + | 0.7040 | 70.40% |
| Aromatase binding | - | 0.7059 | 70.59% |
| PPAR gamma | - | 0.7497 | 74.97% |
| Honey bee toxicity | - | 0.7099 | 70.99% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.97% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.71% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.11% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.07% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.68% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.39% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.78% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.13% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.00% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.14% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049727 |
| LOTUS | LTS0270787 |
| wikiData | Q105250331 |