7-[[(1R,4S,4aS,6R,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
Internal ID | 4f448e68-7c2e-452d-8a90-82b20451dd9a |
Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
IUPAC Name | 7-[[(1R,4S,4aS,6R,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
SMILES (Canonical) | CC1(C(CCC2(C1C(CC(=C)C2COC3=CC4=C(C=C3)C=CC(=O)O4)O)C)OC5C(C(C(C(O5)COC6C(C(CO6)(CO)O)O)O)O)O)C |
SMILES (Isomeric) | C[C@@]12CC[C@H](C([C@H]1[C@H](CC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O |
InChI | InChI=1S/C35H48O14/c1-17-11-21(37)29-33(2,3)24(9-10-34(29,4)20(17)13-44-19-7-5-18-6-8-25(38)47-22(18)12-19)49-31-28(41)27(40)26(39)23(48-31)14-45-32-30(42)35(43,15-36)16-46-32/h5-8,12,20-21,23-24,26-32,36-37,39-43H,1,9-11,13-16H2,2-4H3/t20-,21+,23-,24-,26-,27+,28-,29-,30+,31+,32-,34+,35-/m1/s1 |
InChI Key | VOUHCFIAAIDHES-DUBSNQBFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H48O14 |
Molecular Weight | 692.70 g/mol |
Exact Mass | 692.30440620 g/mol |
Topological Polar Surface Area (TPSA) | 214.00 Ų |
XlogP | 0.40 |
There are no found synonyms. |
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 | 98.94% | 91.11% |
CHEMBL220 | P22303 | Acetylcholinesterase | 98.47% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.38% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.65% | 95.93% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.91% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.26% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.55% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.86% | 94.75% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.11% | 93.18% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.79% | 92.94% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.72% | 95.71% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.25% | 85.49% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.19% | 100.00% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.84% | 96.67% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.97% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.91% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.76% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.89% | 82.69% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.61% | 97.53% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 81.61% | 91.49% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.08% | 80.33% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.02% | 93.04% |
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.
Ferula persica |
PubChem | 162962875 |
LOTUS | LTS0101553 |
wikiData | Q105290442 |