Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26051
- Core Entity Id
- 32147
- Source Entity Count
- 1
- Preferred Name
- Methyl (2s)-3-hydroxy-2-phenylpropanoate
- Name En
- Pubchem Id
- 11008522
- Smiles Canonical
- COC(=O)C(CO)C1=CC=CC=C1
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- OLEWRQVKIUHEJP-SECBINFHSA-N
- Inchi
- InChI=1S/C10H12O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m1/s1
- Isomeric Smiles
- COC(=O)[C@H](CO)C1=CC=CC=C1
- Cas Id
- 3967-53-1
- Ob Score
- 32.0716
- Mol Logp
- 0.9355
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl (2S)-3-Hydroxy-2-Phenylpropanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl (2S)-3-Hydroxy-2-Phenylpropanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl (2s)-3-hydroxy-2-phenylpropanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl (2s)-3-hydroxy-2-phenylpropanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl (2S)-3-hydroxy-2-phenylpropanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl (2S)-3-hydroxy-2-phenylpropanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-3-hydroxy-2-phenyl-propionic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxy-2-phenylpropanoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2S)-3-hydroxy-2-phenyl-propanoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-3-hydroxy-2-phenyl-propionic acid methyl ester(2S)-3-hydroxy-2-phenylpropanoic acid methyl estermethyl (2S)-3-hydroxy-2-phenyl-propanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
3967-53-1
Herb
HBIN034970
Tcmsp
MOL011524
Sym Map
SMIT12407
Pub Chem
11008522
Tcmbank
TCMBANKIN014752
Etcm Ingredient
methyl (2S)-3-hydroxy-2-phenylpropanoate
Itcmdb Generated
ITX-INGREDIENT-BEDD55253C79
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m1/s1
Mol Wt
180.203
Cas Id
3967-53-1
Mol Log P
0.9354999999999998
Version
v1,v2
In Ch Ikey
OLEWRQVKIUHEJP-SECBINFHSA-N
Ob Score
32.0715537232.07155432.072
Suppress
0
Num Hdonors
1
Drug Likeness
0.704
Num Hacceptors
3
Isomeric Smiles
COC(=O)[C@H](CO)C1=CC=CC=C1
Molecule Weight
180.22
Canonical Smiles
COC(=O)C(CO)C1=CC=CC=C1
Molecular Weight
180.080
Molecular Weight
180.2
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.704