(3R,5S)-3-[(3S,5S,10S,13S,14R,16R,17R)-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]-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one
Internal ID | b0610307-1338-45fb-aa7d-1f875be588bf |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (3R,5S)-3-[(3S,5S,10S,13S,14R,16R,17R)-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]-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one |
SMILES (Canonical) | CC1C(O1)(C2CC(C(=O)O2)C3C(CC4C3(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]2C[C@@H](C(=O)O2)[C@H]3[C@@H](C[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)26-13-21(31(41)44-26)27-24(37)14-23-20-7-6-18-12-19(8-10-33(18,4)22(20)9-11-34(23,27)5)42-32-30(40)29(39)28(38)25(15-36)43-32/h7,9,16-19,21,23-30,32,36-40H,6,8,10-15H2,1-5H3/t17-,18-,19-,21+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34-,35+/m0/s1 |
InChI Key | XATNGESTVSBAGC-VMPFJVBPSA-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 | 2.30 |
There are no found synonyms. |
![2D Structure of (3R,5S)-3-[(3S,5S,10S,13S,14R,16R,17R)-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]-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one 2D Structure of (3R,5S)-3-[(3S,5S,10S,13S,14R,16R,17R)-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]-5-[(2R,3S)-3-methyl-2-propan-2-yloxiran-2-yl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6189d910-85fc-11ee-b2fa-09712f85fdf1.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 | 99.08% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.92% | 97.09% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.70% | 94.23% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.16% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.38% | 96.21% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.06% | 85.14% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.55% | 93.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.22% | 94.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.19% | 94.45% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.96% | 86.92% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.89% | 97.14% |
CHEMBL220 | P22303 | Acetylcholinesterase | 84.17% | 94.45% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.08% | 97.79% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.02% | 91.07% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.85% | 94.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.77% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.61% | 92.50% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.49% | 90.08% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
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 | 162858132 |
LOTUS | LTS0234330 |
wikiData | Q105324135 |