[(2R,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
Internal ID | 7fe908b0-2810-45ce-83e1-4bd11f04b93e |
Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
IUPAC Name | [(2R,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC(=C)C2COC3=CC4=C(C=C3)C=CC(=O)O4)C |
SMILES (Isomeric) | CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)C |
InChI | InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23-,26+/m1/s1 |
InChI Key | MNGYOFNIAOWXIT-DNRBGDKYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H32O5 |
Molecular Weight | 424.50 g/mol |
Exact Mass | 424.22497412 g/mol |
Topological Polar Surface Area (TPSA) | 61.80 Ų |
XlogP | 5.50 |
54631-86-6 |
UNII-74L1M8R01J |
74L1M8R01J |
[(2R,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
28691-96-5 |
DTXSID30203067 |
AKOS040735135 |
Q27266289 |
2H-1-BENZOPYRAN-2-ONE, 7-(((1R,4AS,6R,8AR)-6-(ACETYLOXY)DECAHYDRO-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, REL-(-)- |
2H-1-BENZOPYRAN-2-ONE, 7-((6-(ACETYLOXY)DECAHYDRO-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1.ALPHA.,4A.BETA.,6.ALPHA.,8A.ALPHA.)-(-)- |
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 | 99.15% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.01% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.55% | 92.62% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.84% | 91.49% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.09% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.46% | 93.04% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.70% | 82.69% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.24% | 92.94% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.21% | 95.78% |
CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 81.47% | 90.48% |
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.
Dolichorrhiza persica |
Ferula arrigonii |
Ferula assa-foetida |
Ferula communis subsp. linkii |
Ferula kokanica |
Ferula loscosii |
Ferula sinaica |
Heptaptera triquetra |
PubChem | 1765141 |
LOTUS | LTS0085897 |
wikiData | Q27266289 |