[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-(phenylmethoxymethoxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
| Internal ID | 69def28f-1cb5-41d0-8c11-f3f43254c6f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-(phenylmethoxymethoxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OCOCC4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OCOCC4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C34H44O9/c1-19-26(38)16-25-30(41-21(3)35)29-20(2)27(40-18-39-17-24-12-10-9-11-13-24)14-15-34(29,8)32(43-23(5)37)31(42-22(4)36)28(19)33(25,6)7/h9-13,25,27,29-32H,2,14-18H2,1,3-8H3/t25-,27-,29-,30+,31+,32-,34+/m0/s1 |
| InChI Key | QMHSIKOTSLNLTD-VCSCPGBLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H44O9 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-(phenylmethoxymethoxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/98263ad0-8457-11ee-9a18-4da86fd28dc0.jpg "2D Structure of [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-(phenylmethoxymethoxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate")
| 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 | 96.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.37% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.09% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.20% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.57% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.43% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.25% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.87% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.87% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.64% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.15% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
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.
| Taxus cuspidata |
| PubChem | 9985963 |
| LOTUS | LTS0092754 |
| wikiData | Q105223995 |