[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
| Internal ID | 16ea024a-b668-424e-876b-624459b84cb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters |
| IUPAC Name | [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| SMILES (Canonical) | CCCCCCCC(=O)OC12C(C1(C)C)C3C=C(C(C4(C(C3(C(C2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)O)CO |
| SMILES (Isomeric) | CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C([C@H]([C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)O)CO |
| InChI | InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(32(35,4)5)24-18-23(19-36)29(39)34(42)25(17-20(2)28(34)38)33(24,41)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24-25,27,29-30,36,39,41-42H,6-9,13,16,19H2,1-5H3/t21-,24+,25+,27-,29-,30-,33-,34-,35-/m1/s1 |
| InChI Key | QXFOVBNLMKQJFC-NNGASTTLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C35H46O9 |
| Molecular Weight | 610.70 g/mol |
| Exact Mass | 610.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/c3391230-21f6-11ee-823a-01521602aea2.jpg "2D Structure of [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.22% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.01% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.77% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.13% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 92.41% | 97.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.34% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.95% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.42% | 83.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.66% | 92.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.53% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.30% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.92% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.85% | 97.50% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 82.48% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.32% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.08% | 90.17% |
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.
To see more specific details click the taxa you are interested in.
| Stellera chamaejasme |
| PubChem | 71712659 |
| NPASS | NPC11410 |
| ChEMBL | CHEMBL2375488 |