methyl (2R,5S,8R,11S,14R,22R,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate
Internal ID | 3ad6c03b-5242-43d6-9bd7-4844aae054fd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | methyl (2R,5S,8R,11S,14R,22R,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate |
SMILES (Canonical) | CC1CCC(CC2=C1CC3C2(OC4=C(O3)C=C5C(=C4C)C=CC6C5(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C)C(=C)C |
SMILES (Isomeric) | CC1CCC(CC2=C1C[C@H]3[C@@]2(OC4=C(O3)C=C5C(=C4C)C=CC6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8(C7C[C@](CC8)(C)C(=O)OC)C)C)C)C)C)C(=C)C |
InChI | InChI=1S/C45H62O4/c1-26(2)29-13-12-27(3)31-23-37-45(10,33(31)22-29)49-38-28(4)30-14-15-35-42(7,32(30)24-34(38)48-37)19-21-44(9)36-25-41(6,39(46)47-11)17-16-40(36,5)18-20-43(35,44)8/h14-15,24,27,29,35-37H,1,12-13,16-23,25H2,2-11H3/t27?,29?,35?,36?,37-,40+,41+,42-,43+,44-,45+/m0/s1 |
InChI Key | FKVSDMAKVBZPKF-AFYBDMPDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H62O4 |
Molecular Weight | 667.00 g/mol |
Exact Mass | 666.46481045 g/mol |
Topological Polar Surface Area (TPSA) | 44.80 Ų |
XlogP | 11.70 |
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 | 99.37% | 91.11% |
CHEMBL240 | Q12809 | HERG | 96.83% | 89.76% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.88% | 92.94% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.03% | 99.23% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.69% | 94.80% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.00% | 91.07% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.84% | 85.14% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.70% | 96.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.50% | 97.21% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.58% | 97.33% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.11% | 96.43% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.06% | 82.38% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
CHEMBL233 | P35372 | Mu opioid receptor | 82.41% | 97.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
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.
Cheiloclinium hippocrateoides |
PubChem | 11308363 |
LOTUS | LTS0130412 |
wikiData | Q104996842 |