[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
| Internal ID | e584592c-8d31-41bf-958b-65d464dfe258 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21-,22-,24+,25+,26-,29+,30-/m1/s1 |
| InChI Key | PDJLXCBLDTYKBP-RMXMPPIBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/07/cf808a60-2647-11ee-a3a1-8dc54dadcdca.jpg "2D Structure of [(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9537 | 95.37% |
| Caco-2 | - | 0.7845 | 78.45% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7509 | 75.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7987 | 79.87% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7526 | 75.26% |
| BSEP inhibitior | + | 0.7008 | 70.08% |
| P-glycoprotein inhibitior | + | 0.6502 | 65.02% |
| P-glycoprotein substrate | + | 0.7615 | 76.15% |
| CYP3A4 substrate | + | 0.7140 | 71.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9046 | 90.46% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | + | 0.7456 | 74.56% |
| CYP2C19 inhibition | - | 0.7326 | 73.26% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.6576 | 65.76% |
| CYP2C8 inhibition | + | 0.6612 | 66.12% |
| CYP inhibitory promiscuity | - | 0.7496 | 74.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.6099 | 60.99% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6897 | 68.97% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6138 | 61.38% |
| skin sensitisation | - | 0.7916 | 79.16% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7624 | 76.24% |
| Acute Oral Toxicity (c) | III | 0.5054 | 50.54% |
| Estrogen receptor binding | + | 0.6579 | 65.79% |
| Androgen receptor binding | + | 0.7560 | 75.60% |
| Thyroid receptor binding | + | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.7497 | 74.97% |
| Aromatase binding | + | 0.6211 | 62.11% |
| PPAR gamma | - | 0.4878 | 48.78% |
| Honey bee toxicity | - | 0.7404 | 74.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7053 | 70.53% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.13% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.96% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.47% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.07% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.47% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.20% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.61% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.72% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.22% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.52% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.80% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.35% | 92.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.38% | 82.38% |
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