Anemosapogenin
Internal ID | 50ae943f-6f68-4d02-84e8-ff5dec8a3da3 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O |
SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O |
InChI | InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34) |
InChI Key | HXWLKAXCQLXHML-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C30H48O4 |
Molecular Weight | 472.70 g/mol |
Exact Mass | 472.35526001 g/mol |
Topological Polar Surface Area (TPSA) | 77.80 Ų |
XlogP | 7.50 |
85999-40-2 |
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
SCHEMBL14134457 |
BCP07011 |
FT-0696717 |
Anemosapogenin;3beta,23-Dihydroxylup-20(29)-en-28-oic acid |
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL4081 | P13726 | Coagulation factor III |
0.221 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.15% | 96.38% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.84% | 97.93% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.89% | 83.82% |
CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 91.51% | 87.16% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.18% | 96.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.22% | 96.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.23% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.91% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.44% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.36% | 92.86% |
CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.45% | 97.25% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.11% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
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.
Paeonia rockii |
Pulsatilla chinensis |
Rosmarinus officinalis |
Syzygium sandwicense |
PubChem | 5318667 |
LOTUS | LTS0092835 |
wikiData | Q105035173 |