Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2076
- Core Entity Id
- 5497
- Source Entity Count
- 1
- Preferred Name
- 2-methoxy-2-(4'-hydroxyphenyl)ethanol
- Name En
- Pubchem Id
- 22297411
- Smiles Canonical
- COC(CO)C1=CC=C(C=C1)O
- Molecular Formula
- C9H12O3
- Molecular Weight
- 168.1920
- Inchikey
- UHDDGONMYAQWBV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O3/c1-12-9(6-10)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3
- Isomeric Smiles
- COC(CO)C1=CC=C(C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0720
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methoxy-2-(4'-hydroxyphenyl)ethanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methoxy-2-(4'-hydroxyphenyl)ethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methoxy-2-(4'-hydroxyphenyl)ethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methoxy-2-(4'-hydroxyphenyl)ethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Methoxy-2-(4-hydroxyphenyl)ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-2-(4-hydroxyphenyl)ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-hydroxy-1-methoxyethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-hydroxy-1-methoxyethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methoxy-2-(4-hydroxyphenyl)ethanol4-(2-hydroxy-1-methoxyethyl)phenol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005872
Tcmid
13959
Pub Chem
22297411
Tcmbank
TCMBANKIN036981
Etcm Ingredient
2-Methoxy-2-(4'-hydroxyphenyl)ethanol
Itcmdb Generated
ITX-INGREDIENT-D04BAE700F92
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H12O3/c1-12-9(6-10)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3
Mol Wt
168.192
Smiles
COC(CO)C1=CC=C(C=C1)O
Mol Log P
1.072
In Ch Ikey
UHDDGONMYAQWBV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13966.mol2
Reference
1926
Num Hdonors
2
Drug Likeness
0.709
Num Hacceptors
3
Isomeric Smiles
COC(CO)C1=CC=C(C=C1)O
Canonical Smiles
COC(CO)C1=CC=C(C=C1)O
Herb Alias Names
4-(2-hydroxy-1-methoxyethyl)phenol2-Methoxy-2-(4-hydroxyphenyl)ethanol
Molecular Weight
168.080
Molecular Weight
168.19 g/mol
Molecular Formula
C9H12O3
Molecular Formula
C9H12O3
Molecular Formula
C9H12O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.709