(3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)-3,4,5-tris(3,4,5-trihydroxybenzoyl)-1,7-bis(3,4,5-trihydroxyphenyl)heptane-1,2,7-trione

Details

• Internal ID: f76de307-200b-4e30-a55e-6e80518e96e0
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)-3,4,5-tris(3,4,5-trihydroxybenzoyl)-1,7-bis(3,4,5-trihydroxyphenyl)heptane-1,2,7-trione
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)C(C(=O)C2=CC(=C(C(=C2)O)O)O)(C(C(=O)C3=CC(=C(C(=C3)O)O)O)(C(C(=O)C4=CC(=C(C(=C4)O)O)O)(C(CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)([C@](CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
• InChI: InChI=1S/C41H32O26/c42-11-38(64,33(59)13-3-19(45)29(55)20(46)4-13)40(66,35(61)15-7-23(49)31(57)24(50)8-15)41(67,36(62)16-9-25(51)32(58)26(52)10-16)39(65,34(60)14-5-21(47)30(56)22(48)6-14)37(63)27(53)12-1-17(43)28(54)18(44)2-12/h1-10,42-52,54-58,64-67H,11H2/t38-,39-,40+,41+/m0/s1
• InChI Key: YZKRBPTVUADSAG-LETRWZBTSA-N
• Popularity: 229 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₂O₂₆
• Molecular Weight: 940.70 g/mol
• Exact Mass: 940.11818112 g/mol
• Topological Polar Surface Area (TPSA): 507.00 Ų
• XlogP: -2.20

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	95.68%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.63%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.84%	83.57%
CHEMBL3194	P02766	Transthyretin	81.57%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.30%	89.34%

Plants that contains it

• Cotinus coggygria
• Fragaria × ananassa
• Paeonia lactiflora
• Platycarya strobilacea
• Quercus infectoria
• Quercus robur
• Quercus suber
• Rhus chinensis

Cross-Links

• PubChem: 129641892
• LOTUS: LTS0104615
• wikiData: Q105369291