2-[[17-(2,6-dihydroxy-5-methoxy-5-methyl-6-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 4aa73d2e-673b-476d-8466-dc70da4d8e00 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 2-[[17-(2,6-dihydroxy-5-methoxy-5-methyl-6-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(C)C1(C2C(C(C(O2)O)C3C(CC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(C)OC)O |
SMILES (Isomeric) | CC(C)C1(C2C(C(C(O2)O)C3C(CC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(C)OC)O |
InChI | InChI=1S/C36H56O12/c1-16(2)36(43)30-29(48-35(36,5)44-6)24(31(42)47-30)25-22(38)14-21-19-8-7-17-13-18(9-11-33(17,3)20(19)10-12-34(21,25)4)45-32-28(41)27(40)26(39)23(15-37)46-32/h8,10,16-18,21-32,37-43H,7,9,11-15H2,1-6H3 |
InChI Key | WXFQYZKSJTXSKD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H56O12 |
Molecular Weight | 680.80 g/mol |
Exact Mass | 680.37717722 g/mol |
Topological Polar Surface Area (TPSA) | 188.00 Ų |
XlogP | 0.90 |
There are no found synonyms. |
![2D Structure of 2-[[17-(2,6-dihydroxy-5-methoxy-5-methyl-6-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of 2-[[17-(2,6-dihydroxy-5-methoxy-5-methyl-6-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a143d030-83a0-11ee-9b70-2374e6978b61.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 | 99.39% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.57% | 97.25% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 97.37% | 94.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.90% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.64% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.75% | 95.93% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 92.60% | 94.97% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.07% | 95.89% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 91.75% | 97.79% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.85% | 94.08% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.67% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.67% | 97.14% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.06% | 94.62% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.70% | 96.61% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.23% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.17% | 93.56% |
CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.01% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.54% | 91.07% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.04% | 100.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.02% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.86% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
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.
Gymnanthemum amygdalinum |
PubChem | 162908263 |
LOTUS | LTS0151533 |
wikiData | Q105314574 |