[(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-5,6-dihydroxy-6-methylhept-2-enyl] acetate
| Internal ID | b59a0c5e-bc72-49ed-a6fa-f7f5db207768 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-5,6-dihydroxy-6-methylhept-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O4/c1-8-22(7)12-11-17(13-19(22)15(2)3)18(14-26-16(4)23)9-10-20(24)21(5,6)25/h8-9,17,19-20,24-25H,1-2,10-14H2,3-7H3/b18-9+/t17-,19+,20+,22-/m0/s1 |
| InChI Key | MGQIOAOGJKBJTP-SXDJSCLZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-5,6-dihydroxy-6-methylhept-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1569ca60-83c2-11ee-a6c0-8b41bf292a6b.jpg "2D Structure of [(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-5,6-dihydroxy-6-methylhept-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.5494 | 54.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9016 | 90.16% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | - | 0.4916 | 49.16% |
| P-glycoprotein inhibitior | - | 0.6917 | 69.17% |
| P-glycoprotein substrate | - | 0.6145 | 61.45% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.6636 | 66.36% |
| CYP2C9 inhibition | - | 0.7566 | 75.66% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8470 | 84.70% |
| CYP2C8 inhibition | - | 0.5625 | 56.25% |
| CYP inhibitory promiscuity | - | 0.9238 | 92.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6687 | 66.87% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8824 | 88.24% |
| Skin irritation | - | 0.7008 | 70.08% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5523 | 55.23% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | + | 0.5307 | 53.07% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5164 | 51.64% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4837 | 48.37% |
| Acute Oral Toxicity (c) | III | 0.5709 | 57.09% |
| Estrogen receptor binding | + | 0.6449 | 64.49% |
| Androgen receptor binding | - | 0.5142 | 51.42% |
| Thyroid receptor binding | + | 0.7222 | 72.22% |
| Glucocorticoid receptor binding | + | 0.8048 | 80.48% |
| Aromatase binding | + | 0.5177 | 51.77% |
| PPAR gamma | + | 0.6873 | 68.73% |
| Honey bee toxicity | - | 0.6847 | 68.47% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.67% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.30% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.81% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.75% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.00% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.17% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.96% | 85.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.40% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.24% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.59% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.37% | 98.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.21% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.19% | 96.61% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.11% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.70% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.22% | 100.00% |
| CHEMBL1801 | P00747 | Plasminogen | 81.92% | 92.44% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.74% | 96.90% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.51% | 97.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.55% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.53% | 91.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.40% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.18% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.05% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15726502 |
| LOTUS | LTS0222952 |
| wikiData | Q105163509 |