IngredientID 126

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

C14H18O8

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 126
Core Entity Id: 1234
Source Entity Count: 1
Preferred Name: 2-[2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
Name En
Pubchem Id: 10979933
Smiles Canonical: C1=CC=C(C(=C1)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula: C14H18O8
Molecular Weight: 314.2900
Inchikey: XEYDWXMYBFXGFT-RGCYKPLRSA-N
Inchi: InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)/t9-,11-,12+,13-,14-/m1/s1
Isomeric Smiles: C1=CC=C(C(=C1)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
Ob Score: 14.1547
Mol Logp: -1.5076
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.4420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

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

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

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

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

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

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

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

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

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

Role

alias

Source

TCMBank

Preferred

Name

2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetic acid

Role

alias

Source

TCMBank

Preferred

Name

2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acetic acid

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

2-(beta-D-Glucopyranosyloxy)benzeneacetic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanoic acid2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetic acid2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acetic acid2-[2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]acetic acid2-(beta-D-Glucopyranosyloxy)benzeneacetic acid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003630HBIN005389

Npass

NPC272185

Tcmid

8558

Tcmsp

MOL006778

Sym Map

SMIT08344

Pub Chem

10979933

Tcmbank

TCMBANKIN036725TCMBANKIN004329

Etcm Ingredient

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

Itcmdb Generated

ITX-INGREDIENT-6863CE13DDF4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)/t9-,11-,12+,13-,14-/m1/s1

Mol Wt

314.29

Smiles

C1=CC=C(C(=C1)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

Mol Log P

-1.5076

Version

v1,v2

In Ch Ikey

XEYDWXMYBFXGFT-RGCYKPLRSA-N

Ob Score

14.15467814.1546781914.155

Suppress

Num Hdonors

Drug Likeness

0.442

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

314.32

Canonical Smiles

C1=CC=C(C(=C1)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

Molecular Weight

314.100

Molecular Weight

314.32

Molecular Formula

C14H18O8

Molecular Formula

C14H18O8

Molecular Formula

C14H18O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.442