(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
Internal ID | 194d7378-401a-46d1-a996-4b1ee5bb41ea |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O |
InChI | InChI=1S/C41H64O13/c1-19-10-15-40(35(47)48)16-17-41(36(49)50)22(27(40)20(19)2)8-9-25-38(6)13-12-26(37(4,5)24(38)11-14-39(25,41)7)53-34-31(46)32(28(43)21(3)52-34)54-33-30(45)29(44)23(42)18-51-33/h8,19-21,23-34,42-46H,9-18H2,1-7H3,(H,47,48)(H,49,50)/t19-,20+,21+,23-,24+,25-,26+,27+,28+,29+,30-,31-,32-,33+,34+,38+,39-,40+,41-/m1/s1 |
InChI Key | BVSGHFUJMZEKGT-WVWUUSRWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H64O13 |
Molecular Weight | 764.90 g/mol |
Exact Mass | 764.43469209 g/mol |
Topological Polar Surface Area (TPSA) | 213.00 Ų |
XlogP | 3.30 |
There are no found synonyms. |
![2D Structure of (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid 2D Structure of (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4f1f4620-869b-11ee-8a25-fdca4ba82039.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 | 97.47% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.23% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.36% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 84.05% | 98.95% |
CHEMBL5028 | O14672 | ADAM10 | 83.92% | 97.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.80% | 92.78% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.38% | 91.19% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.08% | 90.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.79% | 96.77% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.76% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.49% | 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.
Bhesa paniculata |
PubChem | 10033101 |
LOTUS | LTS0141104 |
wikiData | Q104946828 |