IngredientID 3145
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
C20H22O8
Relationship Network
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Herb: 1Ingredient: 1Target: 11Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3145
- Core Entity Id
- 6683
- Source Entity Count
- 1
- Preferred Name
- 3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
- Name En
- Pubchem Id
- 11223011
- Smiles Canonical
- COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O)CCC(=O)O
- Molecular Formula
- C20H22O8
- Molecular Weight
- 390.3880
- Inchikey
- JRBMIJHXCZHZNJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24)
- Isomeric Smiles
- COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O)CCC(=O)O
- Cas Id
- Ob Score
- 5.7730
- Mol Logp
- 2.8164
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-[3-[5-(2-Carboxyethyl)-2-Hydroxy-3-Methoxyphenyl]-4-Hydroxy-5-Methoxyphenyl]Propanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[3-[5-(2-Carboxyethyl)-2-Hydroxy-3-Methoxyphenyl]-4-Hydroxy-5-Methoxyphenyl]Propanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-4-hydroxy-5-methoxy-phenyl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-4-hydroxy-5-methoxy-phenyl]propionic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-4-hydroxy-5-methoxy-phenyl]propanoic acid3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-4-hydroxy-5-methoxy-phenyl]propionic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007137
Tcmsp
MOL007703
Sym Map
SMIT09083
Pub Chem
11223011
Tcmbank
TCMBANKIN035650
Etcm Ingredient
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
Itcmdb Generated
ITX-INGREDIENT-D7E70CB51390
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24)
Mol Wt
390.3880000000001
Mol Log P
2.8164
Version
v1,v2
In Ch Ikey
JRBMIJHXCZHZNJ-UHFFFAOYSA-N
Ob Score
5.7735.7734046815.773405
Suppress
0
Num Hdonors
4
Drug Likeness
0.514
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O)CCC(=O)O
Molecule Weight
390.42
Canonical Smiles
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O)CCC(=O)O
Molecular Weight
390.130
Molecular Weight
390.42
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.740
Quantitative Estimate Of Drug Likeness（Qed）
0.514