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8-(2-carboxy-1-hydroxyethyl)-3-[furan-3-yl-[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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 728b77ad-c05a-42ec-9c7c-00552f862342
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 8-(2-carboxy-1-hydroxyethyl)-3-[furan-3-yl-[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) 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
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)
InChI Key KHVQVGJVQGOROB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(2-carboxy-1-hydroxyethyl)-3-[furan-3-yl-[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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Citrus × aurantium

Cross-Links

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PubChem 162975977
LOTUS LTS0094375
wikiData Q105141352