[(1R,3S,3aS,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-9-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate
Internal ID | f805cbd4-5473-46c9-b55a-c33816f7107c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(1R,3S,3aS,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-9-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate |
SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)C)C)O |
SMILES (Isomeric) | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)OC(=O)C)C)O)C)C)C)O |
InChI | InChI=1S/C38H62O10/c1-18(2)21-14-23(42)31-35(21,6)12-13-37(8)27-20(10-11-38(31,37)9)36(7)16-24(46-19(3)40)32(34(4,5)26(36)15-22(27)41)48-33-30(45)29(44)28(43)25(17-39)47-33/h10,18,21-33,39,41-45H,11-17H2,1-9H3/t21-,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32-,33-,35-,36+,37-,38+/m0/s1 |
InChI Key | IIEZTQGGXCNWOJ-MJZHLXNUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H62O10 |
Molecular Weight | 678.90 g/mol |
Exact Mass | 678.43429817 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | 4.30 |
There are no found synonyms. |
![2D Structure of [(1R,3S,3aS,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-9-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate 2D Structure of [(1R,3S,3aS,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-9-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/279cc980-86ef-11ee-bcd7-87eb72e24996.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 93.46% | 97.79% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.61% | 85.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.49% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.17% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.61% | 89.05% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.20% | 91.24% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.59% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.43% | 95.89% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.15% | 82.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.96% | 94.33% |
CHEMBL5028 | O14672 | ADAM10 | 83.77% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.55% | 91.07% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.94% | 94.08% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.35% | 97.28% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.14% | 90.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.68% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.86% | 89.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.52% | 95.83% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.46% | 95.93% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.44% | 94.73% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.12% | 80.00% |
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.
Rubia yunnanensis |
PubChem | 162907328 |
LOTUS | LTS0179998 |
wikiData | Q105113432 |