(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,7aS,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 6a4de692-b384-45af-9747-8a9f44bd03e4 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,7aS,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)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(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C)C)O |
InChI | InChI=1S/C36H60O8/c1-18(2)20-15-22(39)30-34(20,6)13-14-35(7)26-19(9-12-36(30,35)8)33(5)11-10-25(32(3,4)24(33)16-21(26)38)44-31-29(42)28(41)27(40)23(17-37)43-31/h9,18,20-31,37-42H,10-17H2,1-8H3/t20-,21-,22+,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34-,35-,36+/m0/s1 |
InChI Key | XXLKHIOYFWRVBV-WKKDFVIHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H60O8 |
Molecular Weight | 620.90 g/mol |
Exact Mass | 620.42881887 g/mol |
Topological Polar Surface Area (TPSA) | 140.00 Ų |
XlogP | 4.70 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,7aS,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,7aS,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d80207c0-8717-11ee-b835-5bc40de04942.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 | 97.30% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.94% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.41% | 95.93% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.80% | 97.79% |
CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.22% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.33% | 89.05% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.27% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.53% | 95.89% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.83% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.21% | 89.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.64% | 96.43% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.75% | 97.14% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.64% | 95.50% |
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 | 162955250 |
LOTUS | LTS0137709 |
wikiData | Q105344087 |