[(2S,3S)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-methylhept-6-en-3-yl] acetate
| Internal ID | 9e4a4f4c-33da-482b-acbc-cb79b3f6d170 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | [(2S,3S)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-methylhept-6-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-12(2)7-10-20(26-16(6)23)15(5)18-11-19(24)14(4)17-9-8-13(3)21(17)22(18)25/h8,15,17-22,24-25H,1,4,7,9-11H2,2-3,5-6H3/t15-,17-,18-,19+,20-,21+,22+/m0/s1 |
| InChI Key | LZWRCZZJYFLEDP-HIUGSTHCSA-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 | 3.40 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2S,3S)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-methylhept-6-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/147ce780-802f-11ee-9c8c-77b177d01a8d.jpg "2D Structure of [(2S,3S)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-methylhept-6-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.5283 | 52.83% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6105 | 61.05% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.8528 | 85.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5958 | 59.58% |
| P-glycoprotein inhibitior | - | 0.6428 | 64.28% |
| P-glycoprotein substrate | - | 0.5552 | 55.52% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.7393 | 73.93% |
| CYP2C9 inhibition | - | 0.8099 | 80.99% |
| CYP2C19 inhibition | - | 0.8205 | 82.05% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.6521 | 65.21% |
| CYP2C8 inhibition | - | 0.7898 | 78.98% |
| CYP inhibitory promiscuity | - | 0.8805 | 88.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7130 | 71.30% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.5664 | 56.64% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4071 | 40.71% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.7184 | 71.84% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7540 | 75.40% |
| Acute Oral Toxicity (c) | III | 0.4397 | 43.97% |
| Estrogen receptor binding | + | 0.5725 | 57.25% |
| Androgen receptor binding | + | 0.5965 | 59.65% |
| Thyroid receptor binding | - | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.5616 | 56.16% |
| Aromatase binding | - | 0.7503 | 75.03% |
| PPAR gamma | - | 0.5367 | 53.67% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.54% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.33% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.31% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.59% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.06% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.74% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.79% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.15% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.01% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
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 | 163045690 |
| LOTUS | LTS0046852 |
| wikiData | Q105160187 |