IngredientID 1671
2-beta-d-glucopyranosyloxy-5-hydroxyphenyl-aceticacid methyl ester
C15H20O9
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1671
- Core Entity Id
- 5047
- Source Entity Count
- 1
- Preferred Name
- 2-beta-d-glucopyranosyloxy-5-hydroxyphenyl-aceticacid methyl ester
- Name En
- Pubchem Id
- 11256426
- Smiles Canonical
- COC(=O)CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C15H20O9
- Molecular Weight
- 344.3160
- Inchikey
- AYMJCHHSHFRKRI-TVKJYDDYSA-N
- Inchi
- InChI=1S/C15H20O9/c1-22-11(18)5-7-4-8(17)2-3-9(7)23-15-14(21)13(20)12(19)10(6-16)24-15/h2-4,10,12-17,19-21H,5-6H2,1H3/t10-,12-,13+,14-,15-/m1/s1
- Isomeric Smiles
- COC(=O)CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7136
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2--beta-D-Glucopyranosyloxy-5-hydroxyphenylacetic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-beta-d-glucopyranosyloxy-5-hydroxyphenyl-aceticacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-beta-d-glucopyranosyloxy-5-hydroxyphenyl-aceticacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2--beta-D-Glucopyranosyloxy-5-hydroxyphenylacetic acid methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005387
Npass
NPC59705
Tcmid
8696
Pub Chem
11256426
Etcm Ingredient
2--beta-D-Glucopyranosyloxy-5-hydroxyphenylacetic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-87612DEEC287
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O9/c1-22-11(18)5-7-4-8(17)2-3-9(7)23-15-14(21)13(20)12(19)10(6-16)24-15/h2-4,10,12-17,19-21H,5-6H2,1H3/t10-,12-,13+,14-,15-/m1/s1
Mol Wt
344.3160000000001
Mol Log P
-1.7136
In Ch Ikey
AYMJCHHSHFRKRI-TVKJYDDYSA-N
Num Hdonors
5
Drug Likeness
0.394
Num Hacceptors
9
Isomeric Smiles
COC(=O)CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
COC(=O)CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
344.110
Molecular Formula
C15H20O9
Molecular Formula
C15H20O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.394