[5-Acetyloxy-2-methyl-6-(2,4,7-trihydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)hept-2-en-4-yl] acetate
| Internal ID | 8a86be23-57a6-476b-8b01-4513f4702ede |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | [5-acetyloxy-2-methyl-6-(2,4,7-trihydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)hept-2-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O7/c1-11(2)8-21(30-15(6)25)24(31-16(7)26)13(4)18-10-19(27)12(3)17-9-20(28)14(5)22(17)23(18)29/h8,13,17-24,27-29H,3,5,9-10H2,1-2,4,6-7H3 |
| InChI Key | LHCXAGDTURPWGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-2-methyl-6-(2,4,7-trihydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)hept-2-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/12aab8f0-85ee-11ee-9c2d-21bda6a8bcb9.jpg "2D Structure of [5-Acetyloxy-2-methyl-6-(2,4,7-trihydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)hept-2-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.7703 | 77.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7187 | 71.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.8807 | 88.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6228 | 62.28% |
| P-glycoprotein inhibitior | - | 0.5919 | 59.19% |
| P-glycoprotein substrate | - | 0.7155 | 71.55% |
| CYP3A4 substrate | + | 0.5832 | 58.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.8718 | 87.18% |
| CYP2C9 inhibition | - | 0.7903 | 79.03% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | - | 0.7010 | 70.10% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7069 | 70.69% |
| Eye corrosion | - | 0.9736 | 97.36% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | - | 0.6482 | 64.82% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5798 | 57.98% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5171 | 51.71% |
| skin sensitisation | - | 0.6633 | 66.33% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8055 | 80.55% |
| Acute Oral Toxicity (c) | III | 0.4201 | 42.01% |
| Estrogen receptor binding | + | 0.5638 | 56.38% |
| Androgen receptor binding | + | 0.5603 | 56.03% |
| Thyroid receptor binding | + | 0.5219 | 52.19% |
| Glucocorticoid receptor binding | + | 0.6485 | 64.85% |
| Aromatase binding | - | 0.6515 | 65.15% |
| PPAR gamma | - | 0.6110 | 61.10% |
| Honey bee toxicity | - | 0.6376 | 63.76% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.78% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.57% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.53% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.76% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.82% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.08% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.71% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.34% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.15% | 94.00% |
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 | 73831912 |
| LOTUS | LTS0209497 |
| wikiData | Q105151689 |