IngredientID 39691

1′-o-benzoylsucrose

C19H26O12

Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39691
Core Entity Id: 75771
Source Entity Count: 1
Preferred Name: 1′-o-benzoylsucrose
Name En
Pubchem Id: 10225582
Smiles Canonical: C1=CC=C(C=C1)C(=O)OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C19H26O12
Molecular Weight: 446.4050
Inchikey: SYDJVRWZOWPNNO-OVUASUNJSA-N
Inchi: InChI=1S/C19H26O12/c20-6-10-12(22)14(24)15(25)18(29-10)31-19(16(26)13(23)11(7-21)30-19)8-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1
Isomeric Smiles: C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -3.5309
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.2040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

1'-O-benzoylsucrose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1′-O-benzoylsucrose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1′-o-benzoylsucrose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1′-o-benzoylsucrose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

((2S,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-2-yl)methyl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

((2S,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-2-yl)methyl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

((2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

((2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

0QJ4142GDD

Role

alias

Source

HERB_v2

Preferred

Name

0QJ4142GDD

Role

alias

Source

itcmdb_public

Preferred

Name

1'-o-Benzoylsucrose

Role

alias

Source

HERB_v2

Preferred

Name

1'-o-Benzoylsucrose, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

123499-67-2

Role

alias

Source

itcmdb_public

Preferred

Name

123499-67-2

Role

alias

Source

HERB_v2

Preferred

Name

Sucrose 1'-benzoate

Role

alias

Source

HERB_v2

Preferred

Name

Sucrose 1'-benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-0QJ4142GDD

Role

alias

Source

HERB_v2

Preferred

Name

UNII-0QJ4142GDD

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Glucopyranoside, 1-o-benzoyl-beta-D-fructofuranosyl

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Glucopyranoside, 1-o-benzoyl-beta-D-fructofuranosyl

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1'-O-benzoylsucrose((2S,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-2-yl)methyl benzoate((2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl benzoate0QJ4142GDD1'-o-Benzoylsucrose, (+)-123499-67-2Sucrose 1'-benzoateUNII-0QJ4142GDDalpha-D-Glucopyranoside, 1-o-benzoyl-beta-D-fructofuranosyl

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN002845

Npass

NPC61818

Tcmid

32417

Pub Chem

10225582

Tcmbank

TCMBANKIN013574

Etcm Ingredient

1'-O-benzoylsucrose

Itcmdb Generated

ITX-INGREDIENT-64259C4BBC6C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H26O12/c20-6-10-12(22)14(24)15(25)18(29-10)31-19(16(26)13(23)11(7-21)30-19)8-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1

Mol Wt

446.4050000000001

Smiles

C1=CC=C(C=C1)C(=O)OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

Mol Log P

-3.530899999999996

In Ch Ikey

SYDJVRWZOWPNNO-OVUASUNJSA-N

Num Hdonors

Drug Likeness

0.204

Num Hacceptors

Isomeric Smiles

C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Canonical Smiles

C1=CC=C(C=C1)C(=O)OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

Sucrose 1'-benzoate1'-o-Benzoylsucrose1'-o-Benzoylsucrose, (+)-UNII-0QJ4142GDD0QJ4142GDD123499-67-2alpha-D-Glucopyranoside, 1-o-benzoyl-beta-D-fructofuranosyl.ALPHA.-D-GLUCOPYRANOSIDE, 1-O-BENZOYL-.BETA.-D-FRUCTOFURANOSYL((2S,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-2-yl)methyl benzoate((2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl benzoate

Molecular Weight

446.140

Molecular Formula

C19H26O12

Molecular Formula

C19H26O12

Molecular Formula

C19H26O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.000

Quantitative Estimate Of Drug Likeness（Qed）

0.204