(3S,4S)-4-[(2S)-3-carboxy-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

Details

• Internal ID: e0de135a-1da7-46a7-bc70-c38297b9cc9e
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (3S,4S)-4-[(2S)-3-carboxy-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)[C@@H](CC(=O)O)[C@@H]3[C@H](OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O
• InChI: InChI=1S/C27H26O20/c28-5-12-21(19(37)20(38)27(44-12)47-24(41)6-1-9(29)16(34)10(30)2-6)45-26(43)8(4-13(32)33)15-14-7(3-11(31)17(35)18(14)36)25(42)46-22(15)23(39)40/h1-3,8,12,15,19-22,27-31,34-38H,4-5H2,(H,32,33)(H,39,40)/t8-,12+,15-,19+,20+,21+,22-,27-/m0/s1
• InChI Key: USIIDHZUZNJCDA-UBPGLLLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₂₀
• Molecular Weight: 670.50 g/mol
• Exact Mass: 670.10174321 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -2.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	99.49%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.23%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.69%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.18%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.86%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.84%	99.15%
CHEMBL3194	P02766	Transthyretin	87.36%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.69%	89.34%
CHEMBL5255	O00206	Toll-like receptor 4	84.64%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.59%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.31%	96.37%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.06%	99.23%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.34%	93.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.26%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.23%	94.23%

Plants that contains it

• Phyllanthus emblica
• Terminalia chebula

Cross-Links

• PubChem: 11006886
• LOTUS: LTS0233851
• wikiData: Q105278212