IngredientID 3570

3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

C15H20O10

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Herb: 7Ingredient: 1Target: 8Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3570
Core Entity Id: 7154
Source Entity Count: 1
Preferred Name: 3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Name En
Pubchem Id: 10383888
Smiles Canonical: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)O
Molecular Formula: C15H20O10
Molecular Weight: 360.3150
Inchikey: BLKMDORKRDACEI-OVKLUEDNSA-N
Inchi: InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)O
Cas Id: 33228-65-8
Ob Score: 24.2946
Mol Logp: -1.4193
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.4080
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

3,5-Dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxybenzoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,5-dimethoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,5-dimethoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzoic acid

Role

alias

Source

TCMBank

Preferred

Name

3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid

Role

alias

Source

TCMBank

Preferred

Name

3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid

Role

alias

Source

TCMBank

Preferred

Name

3,5-dimethoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid

Role

alias

Source

TCMBank

Preferred

Name

33228-65-8

Role

alias

Source

HERB_v2

Preferred

Name

33228-65-8

Role

alias

Source

itcmdb_public

Preferred

Name

Benzoic acid, 4-(beta-D-glucopyranosyloxy)-3,5-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Benzoic acid, 4-(beta-D-glucopyranosyloxy)-3,5-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5082798

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL5082798

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20186870

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20186870

Role

alias

Source

itcmdb_public

Preferred

Name

Glucosyringate

Role

alias

Source

HERB_v2

Preferred

Name

Glucosyringate

Role

alias

Source

itcmdb_public

Preferred

Name

Glucosyringic acid

Role

alias

Source

HERB_v2

Preferred

Name

Glucosyringic acid

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL19806792

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19806792

Role

alias

Source

itcmdb_public

Preferred

Name

Glucosyringicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

glucosyringicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gluco-syringic acid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3,5-dimethoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoic acid3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzoic acid3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid3,5-dimethoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid33228-65-8Benzoic acid, 4-(beta-D-glucopyranosyloxy)-3,5-dimethoxy-CHEMBL5082798DTXSID20186870GlucosyringateGlucosyringic acidSCHEMBL19806792Glucosyringicacidgluco-syringic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

33228-65-8

Herb

HBIN007636HBIN028045

Npass

NPC95292

Tcmid

25668366448758

Tcmsp

MOL007925

Sym Map

SMIT09274SMIT15638

Pub Chem

10383888

Tcmbank

TCMBANKIN002875TCMBANKIN006542

Etcm Ingredient

Glucosyringic acid

Itcmdb Generated

ITX-INGREDIENT-FEAFFFB86781

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1

Mol Wt

360.3150000000001

Cas Id

33228-65-8

Smiles

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)O

Mol Log P

-1.4193

Version

v1,v2

In Ch Ikey

BLKMDORKRDACEI-OVKLUEDNSA-N

Ob Score

24.2946138224.29461424.295

Suppress

Num Hdonors

Drug Likeness

0.408

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)O

Molecule Weight

360.35

Canonical Smiles

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)O

Herb Alias Names

Glucosyringic acid33228-65-8Gluco-syringic acidDTXSID20186870Benzoic acid, 4-(beta-D-glucopyranosyloxy)-3,5-dimethoxy-Glucosyringate3,5-dimethoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoic acidCHEMBL5082798SCHEMBL19806792

Molecular Weight

360.110

Molecular Weight

360.31

Molecule Formula

C15H20O10

Molecular Formula

C15H20O10

Molecular Formula

C15H20O10

Molecular Formula

C15H20O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.408