(2'S,3S,4R,4aR,7R,8R,8aR)-8-[(1S)-2-carboxy-1-hydroxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
Internal ID | a039a74e-ef62-4ff5-a744-ad7f9e9282a5 |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | (2'S,3S,4R,4aR,7R,8R,8aR)-8-[(1S)-2-carboxy-1-hydroxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid |
SMILES (Canonical) | CC1(CCC2C(C(CC(=O)C2(C13C(O3)C(=O)O)C)C(C)(C)O)(C)C(CC(=O)O)O)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O |
SMILES (Isomeric) | C[C@]1(CC[C@@H]2[C@@]([C@@H](CC(=O)[C@]2([C@@]13[C@H](O3)C(=O)O)C)C(C)(C)O)(C)[C@H](CC(=O)O)O)[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
InChI | InChI=1S/C32H46O15/c1-28(2,43)17-10-19(35)31(5)16(30(17,4)18(34)11-20(36)37)6-8-29(3,32(31)25(47-32)26(41)42)24(14-7-9-44-13-14)46-27-23(40)22(39)21(38)15(12-33)45-27/h7,9,13,15-18,21-25,27,33-34,38-40,43H,6,8,10-12H2,1-5H3,(H,36,37)(H,41,42)/t15-,16-,17+,18+,21-,22+,23-,24+,25-,27+,29+,30-,31+,32-/m1/s1 |
InChI Key | KHVQVGJVQGOROB-NCOSUBHDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H46O15 |
Molecular Weight | 670.70 g/mol |
Exact Mass | 670.28367076 g/mol |
Topological Polar Surface Area (TPSA) | 257.00 Ų |
XlogP | -1.20 |
There are no found synonyms. |
![2D Structure of (2'S,3S,4R,4aR,7R,8R,8aR)-8-[(1S)-2-carboxy-1-hydroxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid 2D Structure of (2'S,3S,4R,4aR,7R,8R,8aR)-8-[(1S)-2-carboxy-1-hydroxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5b448ff0-874b-11ee-9b4e-75ca2cf01047.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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.17% | 83.82% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.43% | 90.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.49% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.33% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.05% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.39% | 94.23% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.74% | 93.04% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.37% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.79% | 89.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.68% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 83.31% | 97.50% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.33% | 94.62% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.16% | 100.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.74% | 95.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.43% | 97.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.30% | 94.00% |
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.
Citrus × aurantium |
PubChem | 162975978 |
LOTUS | LTS0072957 |
wikiData | Q105141351 |