[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
Internal ID | f988d8f4-edf1-4cb5-989f-e09a0c269f16 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
IUPAC Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate |
SMILES (Canonical) | CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C |
SMILES (Isomeric) | CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(O[C@@](O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C |
InChI | InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1 |
InChI Key | NEIGQRKMHFDLTK-WHXQJPIOSA-N |
Popularity | 6 references in papers |
Molecular Formula | C37H42O10 |
Molecular Weight | 646.70 g/mol |
Exact Mass | 646.27779753 g/mol |
Topological Polar Surface Area (TPSA) | 144.00 Ų |
XlogP | 4.20 |
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.17% | 86.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.92% | 94.62% |
CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.78% | 94.08% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.70% | 95.50% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.14% | 85.14% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.87% | 90.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.46% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.73% | 83.00% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.10% | 92.32% |
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.
Daphne acutiloba |
Daphne mezereum |
Thymelaea hirsuta |
PubChem | 101281330 |
LOTUS | LTS0016739 |
wikiData | Q105177951 |