[(1S,4S,5R,6R,9S,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 hexadecanoate
| Internal ID | f762eaa1-f9c3-4a74-a698-0ed0cd3aa73d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [(1S,4S,5R,6R,9S,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 hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C3C(C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C |
| InChI | InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28?,30?,31+,32-,35+,36-/m1/s1 |
| InChI Key | DSTCZBGJCUOFLM-COECVNONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O6 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.42333957 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5R,6R,9S,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 hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/07/112e3f20-26cb-11ee-a552-0f86e4b3831c.jpg "2D Structure of [(1S,4S,5R,6R,9S,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 hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9577 | 95.77% |
| Caco-2 | - | 0.7925 | 79.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8083 | 80.83% |
| OATP2B1 inhibitior | - | 0.5734 | 57.34% |
| OATP1B1 inhibitior | + | 0.8393 | 83.93% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.8587 | 85.87% |
| P-glycoprotein inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein substrate | + | 0.7614 | 76.14% |
| CYP3A4 substrate | + | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7817 | 78.17% |
| CYP2C9 inhibition | + | 0.7707 | 77.07% |
| CYP2C19 inhibition | - | 0.7595 | 75.95% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.6979 | 69.79% |
| CYP2C8 inhibition | + | 0.5751 | 57.51% |
| CYP inhibitory promiscuity | - | 0.8685 | 86.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.5970 | 59.70% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4920 | 49.20% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5781 | 57.81% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7360 | 73.60% |
| Acute Oral Toxicity (c) | III | 0.4109 | 41.09% |
| Estrogen receptor binding | + | 0.7310 | 73.10% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | - | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.6513 | 65.13% |
| Aromatase binding | + | 0.6247 | 62.47% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7747 | 77.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7838 | 78.38% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 99.82% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.00% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.92% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.44% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.07% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.92% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 90.97% | 97.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.75% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.25% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.39% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.59% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.34% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.28% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.26% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.11% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.01% | 85.94% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.05% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.82% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.39% | 92.08% |
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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