[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetraacetyloxy-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadecan-8-yl] benzoate
Internal ID | 51673dcf-56b5-44b4-bc3b-acc2db26c214 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
IUPAC Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetraacetyloxy-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadecan-8-yl] benzoate |
SMILES (Canonical) | CC1CC2C34C(C5C(C(C3C(C(C(C2(C1OC(=O)C)O)OC(=O)C)(C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(O5)(O4)C7=CC=CC=C7)(C(=C)C)OC(=O)C)C |
SMILES (Isomeric) | C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@]([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)O)OC(=O)C)(C)OC(=O)C6=CC=CC=C6)OC(=O)C)O[C@](O5)(O4)C7=CC=CC=C7)(C(=C)C)OC(=O)C)C |
InChI | InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30+,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42-/m0/s1 |
InChI Key | BTNJSRCXHFOKQC-PONCKXPWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H48O14 |
Molecular Weight | 776.80 g/mol |
Exact Mass | 776.30440620 g/mol |
Topological Polar Surface Area (TPSA) | 179.00 Ų |
XlogP | 4.60 |
There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetraacetyloxy-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadecan-8-yl] benzoate 2D Structure of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetraacetyloxy-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadecan-8-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a185e980-86b4-11ee-a8d3-6913a08a3981.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 |
---|---|---|---|---|
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.13% | 94.08% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.14% | 86.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.09% | 94.62% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.82% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.85% | 91.19% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.75% | 85.14% |
CHEMBL5028 | O14672 | ADAM10 | 87.36% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.02% | 97.14% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.95% | 94.23% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.67% | 99.23% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.39% | 97.79% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.60% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.39% | 91.07% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.31% | 94.97% |
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.
Trigonostemon xyphophylloides |
PubChem | 163003001 |
LOTUS | LTS0217439 |
wikiData | Q104945756 |