[(2E)-4,5-dihydroxy-6-[(2R,6R,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-2,6-dienyl] acetate
| Internal ID | 230aed1e-550f-458e-b130-f8720fd583ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | [(2E)-4,5-dihydroxy-6-[(2R,6R,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-2,6-dienyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-11(10-27-14(4)23)8-17(24)21(26)13(3)15-9-18(25)22(5)16-7-6-12(2)19(16)20(15)22/h8,12,15-21,24-26H,3,6-7,9-10H2,1-2,4-5H3/b11-8+/t12-,15?,16?,17?,18?,19?,20+,21?,22+/m1/s1 |
| InChI Key | GHQLAYZQFAJOBW-ZMVKRBEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2E)-4,5-dihydroxy-6-[(2R,6R,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-2,6-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4dd88ca0-8593-11ee-9d67-c9cf648089d5.jpg "2D Structure of [(2E)-4,5-dihydroxy-6-[(2R,6R,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-2,6-dienyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9597 | 95.97% |
| Caco-2 | - | 0.7600 | 76.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6384 | 63.84% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7861 | 78.61% |
| P-glycoprotein inhibitior | - | 0.7049 | 70.49% |
| P-glycoprotein substrate | - | 0.5778 | 57.78% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.7941 | 79.41% |
| CYP2C9 inhibition | - | 0.7582 | 75.82% |
| CYP2C19 inhibition | - | 0.8175 | 81.75% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.6981 | 69.81% |
| CYP2C8 inhibition | + | 0.5504 | 55.04% |
| CYP inhibitory promiscuity | - | 0.9481 | 94.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6685 | 66.85% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | + | 0.5145 | 51.45% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.6544 | 65.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5866 | 58.66% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5478 | 54.78% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7378 | 73.78% |
| Acute Oral Toxicity (c) | III | 0.6104 | 61.04% |
| Estrogen receptor binding | + | 0.7576 | 75.76% |
| Androgen receptor binding | + | 0.6778 | 67.78% |
| Thyroid receptor binding | + | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.6204 | 62.04% |
| Aromatase binding | + | 0.6504 | 65.04% |
| PPAR gamma | + | 0.5646 | 56.46% |
| Honey bee toxicity | - | 0.5758 | 57.58% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.89% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.81% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.44% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.96% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.55% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.27% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.45% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.55% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.67% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.70% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.55% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.07% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.85% | 94.33% |
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 | 163186293 |
| LOTUS | LTS0268988 |
| wikiData | Q105008680 |