3-hydroxy-1-(hydroxymethyl)-8-methoxycarbonyl-1,4a,8,11a,11b-pentamethyl-2-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid
Internal ID | f29733e0-b7c2-4d90-b304-7872ec36b9f1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 3-hydroxy-1-(hydroxymethyl)-8-methoxycarbonyl-1,4a,8,11a,11b-pentamethyl-2-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid |
SMILES (Canonical) | CC1(CCC2(CC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
SMILES (Isomeric) | CC1(CCC2(CC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
InChI | InChI=1S/C35H54O11/c1-30(29(43)44-6)11-12-35(28(41)42)16-34(5)18(19(35)13-30)7-8-23-31(2)14-20(37)26(46-27-25(40)24(39)21(38)15-45-27)32(3,17-36)22(31)9-10-33(23,34)4/h7,19-27,36-40H,8-17H2,1-6H3,(H,41,42) |
InChI Key | TWVFTZSQEDHSQB-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H54O11 |
Molecular Weight | 650.80 g/mol |
Exact Mass | 650.36661253 g/mol |
Topological Polar Surface Area (TPSA) | 183.00 Ų |
XlogP | 1.90 |
There are no found synonyms. |
![2D Structure of 3-hydroxy-1-(hydroxymethyl)-8-methoxycarbonyl-1,4a,8,11a,11b-pentamethyl-2-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid 2D Structure of 3-hydroxy-1-(hydroxymethyl)-8-methoxycarbonyl-1,4a,8,11a,11b-pentamethyl-2-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/41546730-831d-11ee-993f-9b83af90b56e.jpg)
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% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.98% | 83.82% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.02% | 95.17% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.11% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.36% | 97.36% |
CHEMBL5028 | O14672 | ADAM10 | 86.17% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 85.34% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.24% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.13% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.07% | 94.33% |
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.
Phytolacca americana |
PubChem | 162846237 |
LOTUS | LTS0147209 |
wikiData | Q105266140 |