IngredientID 12385

Salireposide_qt

C14H12O4

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12385
Core Entity Id: 16936
Source Entity Count: 1
Preferred Name: Salireposide_qt
Name En
Pubchem Id: 117440
Smiles Canonical: C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C14H12O4
Molecular Weight: 244.2460
Inchikey: PVJKHIDRVLECSY-UHFFFAOYSA-N
Inchi: InChI=1S/C14H12O4/c15-12-6-7-13(16)11(8-12)9-18-14(17)10-4-2-1-3-5-10/h1-8,15-16H,9H2
Isomeric Smiles: C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O
Cas Id: 16955-55-8
Ob Score: 13.5080
Mol Logp: -0.0721
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.4160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Salireposide_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-D-Glucopyranoside, 2-((Benzoyloxy)Methyl)-4-Hydroxyphenyl

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-d-glucopyranoside,2-((benzoyloxy)methyl)-4-hydroxyphenyl

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-d-glucopyranoside,2-((benzoyloxy)methyl)-4-hydroxyphenyl

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Salireposide_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Salireposide_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Salireposide_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Salireposide_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

16955-55-8

Role

alias

Source

itcmdb_public

Preferred

Name

16955-55-8

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4104688

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4104688

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464611

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464611

Role

alias

Source

HERB_v2

Preferred

Name

Salireposid

Role

alias

Source

itcmdb_public

Preferred

Name

Salireposid

Role

alias

Source

HERB_v2

Preferred

Name

UNII-YUB3J70275

Role

alias

Source

HERB_v2

Preferred

Name

UNII-YUB3J70275

Role

alias

Source

itcmdb_public

Preferred

Name

YUB3J70275

Role

alias

Source

HERB_v2

Preferred

Name

YUB3J70275

Role

alias

Source

itcmdb_public

Preferred

Name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 2-((benzoyloxy)methyl)-4-hydroxyphenyl

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 2-((benzoyloxy)methyl)-4-hydroxyphenyl

Role

alias

Source

itcmdb_public

Preferred

Name

salireposide

Role

alias

Source

HERB_v2

Preferred

Name

salireposide

Role

alias

Source

itcmdb_public

Preferred

Name

柳匍匐甙

Role

TCM_name

Source

TCMBank

Preferred

Name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]methyl benzoate

Role

alias

Source

TCMBank

Preferred

Name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl benzoate

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

benzoic acid [5-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Beta-D-Glucopyranoside, 2-((Benzoyloxy)Methyl)-4-HydroxyphenylBeta-d-glucopyranoside,2-((benzoyloxy)methyl)-4-hydroxyphenyl16955-55-8CHEMBL4104688CHEMBL464611SalireposidUNII-YUB3J70275YUB3J70275[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoatesalireposide柳匍匐甙[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]methyl benzoate[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl benzoatebenzoic acid [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl] esterbenzoic acid [5-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl ester

Cross References

Trusted external identifiers retained for this final record.

Cas

16955-55-8

Herb

HBIN018074HBIN042861HBIN042860

Npass

NPC273634NPC92054

Tcmid

19177

Tcmsp

MOL001372MOL001373

Sym Map

SMIT03809SMIT03810

Tcm Id

1153711538

Pub Chem

11744012300041

Tcmbank

TCMBANKIN012855TCMBANKIN058295

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C14H12O4/c15-12-6-7-13(16)11(8-12)9-18-14(17)10-4-2-1-3-5-10/h1-8,15-16H,9H2InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1

Mol Wt

244.246406.3870000000001

Cas Id

16955-55-8

Smiles

C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

Mol Log P

-0.072100000000000332.454800000000001

Version

v1,v2

In Ch Ikey

PVJKHIDRVLECSY-UHFFFAOYSA-NUQCOPGRRWQCCFR-BFMVXSJESA-N

Ob Score

13.5079672813.50824.30076824.3007680424.301

Suppress

Tcm Name

柳匍匐甙

Num Hdonors

Drug Likeness

0.4160.643

Num Hacceptors

Isomeric Smiles

C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecule Weight

244.26406.42

Canonical Smiles

C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

salireposide16955-55-8YUB3J70275UNII-YUB3J70275[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoateSalireposidbeta-D-Glucopyranoside, 2-((benzoyloxy)methyl)-4-hydroxyphenyl.BETA.-D-GLUCOPYRANOSIDE, 2-((BENZOYLOXY)METHYL)-4-HYDROXYPHENYL(5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl benzoateCHEMBL464611

Molecular Weight

406.38

Molecular Formula

C20H22O9

Molecular Formula

C14H12O4C20H22O9

Num Rotatable Bonds