(2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5S,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Internal ID | 0f752952-94ef-449f-90c1-1f0b12a760d3 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5S,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC(C)C(C1C=C(C(=O)O1)C2C(CC3C2(CC=C4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)(C(C)O)O |
SMILES (Isomeric) | C[C@@H]([C@@]([C@H]1C=C(C(=O)O1)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C(C)C)O)O |
InChI | InChI=1S/C35H52O11/c1-16(2)35(43,17(3)37)26-13-21(31(42)46-26)27-24(38)14-23-20-7-6-18-12-19(8-10-33(18,4)22(20)9-11-34(23,27)5)44-32-30(41)29(40)28(39)25(15-36)45-32/h7,9,13,16-19,23-30,32,36-41,43H,6,8,10-12,14-15H2,1-5H3/t17-,18-,19-,23-,24+,25+,26+,27-,28+,29-,30+,32+,33-,34-,35+/m0/s1 |
InChI Key | WZBLRWPHTJMQRG-VLLKSMDGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H52O11 |
Molecular Weight | 648.80 g/mol |
Exact Mass | 648.35096247 g/mol |
Topological Polar Surface Area (TPSA) | 186.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
![2D Structure of (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5S,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 2D Structure of (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5S,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/ab59f5f0-8573-11ee-9d5f-f71f0a62e003.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.48% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 97.48% | 94.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.18% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.71% | 85.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 93.16% | 97.79% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.69% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.89% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.42% | 97.14% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.30% | 97.29% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.18% | 96.37% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.62% | 93.56% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.00% | 97.33% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.76% | 94.97% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.57% | 91.07% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.44% | 95.93% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.08% | 94.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.66% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.93% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.86% | 98.10% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.80% | 94.08% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.59% | 96.61% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.42% | 95.71% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.30% | 92.50% |
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.
Gymnanthemum amygdalinum |
PubChem | 162980949 |
LOTUS | LTS0218721 |
wikiData | Q105322944 |