ITCMDBv1
IngredientID 2770

(2s,3s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(e)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid

C18H14O8

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Herb: 2Ingredient: 1Target: 13Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2770
Core Entity Id
6267
Source Entity Count
1
Preferred Name
(2s,3s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(e)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Name En
Pubchem Id
9841711
Smiles Canonical
C1=CC(=C(C=C1C2C(C3=C(C=CC(=C3O2)O)C=CC(=O)O)C(=O)O)O)O
Molecular Formula
C18H14O8
Molecular Weight
358.3020
Inchikey
GJHXGOBGPWPCCK-BPZRLTIMSA-N
Inchi
InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m0/s1
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@H](C3=C(C=CC(=C3O2)O)/C=C/C(=O)O)C(=O)O)O)O
Cas Id
Ob Score
2.6220
Mol Logp
2.2031
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.4130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3S)-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-4-[(E)-3-Hydroxy-3-Oxoprop-1-Enyl]-2,3-Dihydrobenzofuran-3-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-4-[(E)-3-Hydroxy-3-Oxoprop-1-Enyl]-2,3-Dihydrobenzofuran-3-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(e)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(e)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-keto-prop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-keto-prop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylic acid(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006690
Tcmsp
MOL007131
Sym Map
SMIT08625
Pub Chem
9841711
Tcmbank
TCMBANKIN032982
Etcm Ingredient
(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(E)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-DB7ACF32BE4F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m0/s1
Mol Wt
358.3020000000001
Mol Log P
2.203100000000001
Version
v1,v2
In Ch Ikey
GJHXGOBGPWPCCK-BPZRLTIMSA-N
Ob Score
2.6222.6223339652.622334
Suppress
0
Num Hdonors
5
Drug Likeness
0.413
Num Hacceptors
6
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@H](C3=C(C=CC(=C3O2)O)/C=C/C(=O)O)C(=O)O)O)O
Molecule Weight
358.32
Canonical Smiles
C1=CC(=C(C=C1C2C(C3=C(C=CC(=C3O2)O)C=CC(=O)O)C(=O)O)O)O
Molecular Weight
358.070
Molecular Weight
358.32
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.413