(3S,4R,5S)-3-[(3S,5S,10S,13R,14R,17R)-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]-4-hydroxy-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one
Internal ID | 01a77bf4-7a47-4884-9335-d6cd77db6dc5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (3S,4R,5S)-3-[(3S,5S,10S,13R,14R,17R)-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]-4-hydroxy-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one |
SMILES (Canonical) | CC1C(O1)(C2C(C(C(=O)O2)C3CCC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C(C)C |
SMILES (Isomeric) | C[C@H]1[C@@](O1)([C@@H]2[C@@H]([C@@H](C(=O)O2)[C@H]3CC[C@@H]4[C@@]3(CC=C5C4=CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C(C)C |
InChI | InChI=1S/C35H52O10/c1-16(2)35(17(3)45-35)30-27(38)25(31(41)44-30)23-9-8-21-20-7-6-18-14-19(10-12-33(18,4)22(20)11-13-34(21,23)5)42-32-29(40)28(39)26(37)24(15-36)43-32/h7,11,16-19,21,23-30,32,36-40H,6,8-10,12-15H2,1-5H3/t17-,18-,19-,21-,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35+/m0/s1 |
InChI Key | YKINJEMJMIWNSA-DTTZRFTHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H52O10 |
Molecular Weight | 632.80 g/mol |
Exact Mass | 632.35604785 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | 2.70 |
There are no found synonyms. |
![2D Structure of (3S,4R,5S)-3-[(3S,5S,10S,13R,14R,17R)-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]-4-hydroxy-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one 2D Structure of (3S,4R,5S)-3-[(3S,5S,10S,13R,14R,17R)-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]-4-hydroxy-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2b5c38b0-82a5-11ee-9bef-3b957a78bd53.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 | 98.30% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.15% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.02% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.56% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.92% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.18% | 96.61% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.18% | 94.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.10% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.78% | 96.21% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.47% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.14% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.81% | 94.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.04% | 98.05% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.32% | 92.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.31% | 95.71% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.28% | 90.08% |
CHEMBL2581 | P07339 | Cathepsin D | 80.94% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.70% | 97.79% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
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 | 162900761 |
LOTUS | LTS0021160 |
wikiData | Q105349707 |