ITCMDBv1
IngredientID 13911

(+)-catechin-7-gallate

C22H18O10

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Herb: 1Ingredient: 1Target: 23Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13911
Core Entity Id
18630
Source Entity Count
1
Preferred Name
(+)-catechin-7-gallate
Name En
Pubchem Id
471393
Smiles Canonical
C1C(C(OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O
Molecular Formula
C22H18O10
Molecular Weight
442.3760
Inchikey
WKIHBIBUCQPPBY-GHTZIAJQSA-N
Inchi
InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O
Cas Id
Ob Score
2.9320
Mol Logp
2.1765
Num H Donors
7
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.1810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(+)-Catechin-7-Gallate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Catechin-7-Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Catechin-7-gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Catechin-7-gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-catechin-7-gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-catechin-7-gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Catechin-7-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Catechin-7-O-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trihydroxy-benzoic acid (2R,3S)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-1-benzopyran-7-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Trihydroxy-benzoic acid (2R,3S)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-1-benzopyran-7-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trihydroxy-benzoic acid (2R,3S)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-1-benzopyran-7-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-chromanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
7-o-galloylcatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-o-galloylcatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
89702-01-2
Role
alias
Source
HERB_v2
Preferred
No
Name
89702-01-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS071292
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4218102
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4218102
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechin 7-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501315750
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501315750
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020096
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020096
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-galloylcatechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEBI:191955
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Catechin-7-O-gallate3,4,5-Trihydroxy-benzoic acid (2R,3S)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-1-benzopyran-7-yl ester3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-chromanyl] ester3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] ester7-o-galloylcatechin89702-01-2AIDS071292CHEMBL4218102Catechin 7-O-gallateDTXSID501315750LMPK12020096[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate7-galloylcatechinCHEBI:191955[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
89702-01-2
Herb
HBIN019934HBIN013190
Npass
NPC289990
Tcmsp
MOL005865
Sym Map
SMIT07562
Tcm Id
7460
Pub Chem
47139374490567
Tcmbank
TCMBANKIN025756TCMBANKIN031428
Etcm Ingredient
(+)-Catechin-7-gallate
Itcmdb Generated
ITX-INGREDIENT-B30D50CAF7A0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1
Mol Wt
442.3760000000001
Smiles
C1C(C(OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O
Mol Log P
2.176500000000002
Version
v1,v2
In Ch Ikey
WKIHBIBUCQPPBY-GHTZIAJQSA-N
Ob Score
2.9319799762.931982.932
Suppress
0
Num Hdonors
7
Drug Likeness
0.181
Num Hacceptors
10
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O
Molecule Weight
442.4
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O
Herb Alias Names
Catechin 7-O-gallate7-o-galloylcatechin(+)-Catechin-7-O-gallateCHEMBL4218102DTXSID501315750LMPK1202009689702-01-2[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate3,4,5-Trihydroxy-benzoic acid (2R,3S)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-1-benzopyran-7-yl ester
Molecular Weight
442.090
Molecular Weight
442.4 g/mol
Molecular Formula
C22H18O10
Molecular Formula
C22H18O10
Molecular Formula
C22H18O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.176
Quantitative Estimate Of Drug Likeness（Qed）
0.181