(3,4,6,8,11-Pentaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl)methyl benzoate
Internal ID | 3659a1ba-ffca-4812-98eb-17efe0005bca |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
IUPAC Name | (3,4,6,8,11-pentaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl)methyl benzoate |
SMILES (Canonical) | CC(=O)OC1CC(C2(C(C1=C)C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C |
SMILES (Isomeric) | CC(=O)OC1CC(C2(C(C1=C)C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C |
InChI | InChI=1S/C37H44O15/c1-18-26(48-19(2)38)15-28(49-20(3)39)36(17-46-33(44)24-12-10-9-11-13-24)29(18)30(50-21(4)40)25-14-27(43)35(8)37(45,34(25,7)16-47-35)32(52-23(6)42)31(36)51-22(5)41/h9-13,25-26,28-32,45H,1,14-17H2,2-8H3 |
InChI Key | XUMIEQQAVQWNBJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H44O15 |
Molecular Weight | 728.70 g/mol |
Exact Mass | 728.26802069 g/mol |
Topological Polar Surface Area (TPSA) | 204.00 Ų |
XlogP | 1.40 |
244167-04-2 |
![2D Structure of (3,4,6,8,11-Pentaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl)methyl benzoate 2D Structure of (3,4,6,8,11-Pentaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl)methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3d2927c0-8623-11ee-a57b-29eed120f99d.jpg)
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.94% | 97.79% |
CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.68% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.99% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.46% | 99.23% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.36% | 95.50% |
CHEMBL5028 | O14672 | ADAM10 | 86.12% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.90% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.92% | 91.07% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.82% | 90.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.68% | 97.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.22% | 91.19% |
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 |
Taxus mairei |
Taxus wallichiana var. chinensis |
PubChem | 73810071 |
LOTUS | LTS0101678 |
wikiData | Q105342404 |