6-[[9-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | d9301d6a-14e8-4205-bf7d-e529458c907d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 6-[[9-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C3CC(CC4C3C(CC5(C4=CCC6C5(CCC7C6(CCC(C7(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)(C)C)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C3CC(CC4C3C(CC5(C4=CCC6C5(CCC7C6(CCC(C7(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)(C)C)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O |
InChI | InChI=1S/C64H100O33/c1-22-35(70)48(93-55-45(80)40(75)37(72)28(17-65)89-55)47(82)57(88-22)95-50-39(74)30(91-54-44(79)36(71)27(69)19-86-54)20-87-58(50)97-53(85)24-15-60(2,3)14-23-25-8-9-32-61(4)12-11-33(62(5,21-67)31(61)10-13-63(32,6)64(25,7)16-26(68)34(23)24)92-59-51(43(78)42(77)49(94-59)52(83)84)96-56-46(81)41(76)38(73)29(18-66)90-56/h8,21-24,26-51,54-59,65-66,68-82H,9-20H2,1-7H3,(H,83,84) |
InChI Key | JUQMDBKTOSZQSN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C64H100O33 |
Molecular Weight | 1397.50 g/mol |
Exact Mass | 1396.6146856 g/mol |
Topological Polar Surface Area (TPSA) | 526.00 Ų |
XlogP | -4.00 |
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 | 97.76% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.60% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.31% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.62% | 92.98% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.36% | 95.56% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.23% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
CHEMBL5028 | O14672 | ADAM10 | 87.41% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.69% | 97.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.36% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.59% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.62% | 86.92% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.51% | 96.21% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.37% | 92.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.32% | 91.19% |
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.
Luffa aegyptiaca |
PubChem | 163025611 |
LOTUS | LTS0080083 |
wikiData | Q105135369 |