Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19652
- Core Entity Id
- 25026
- Source Entity Count
- 1
- Preferred Name
- (-)-gallocatechol gallate
- Name En
- Pubchem Id
- 199472
- Smiles Canonical
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
- Molecular Formula
- C22H18O11
- Molecular Weight
- 458.3750
- Inchikey
- WMBWREPUVVBILR-NQIIRXRSSA-N
- Inchi
- InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
- Cas Id
- 4233-96-9
- Ob Score
- 3.0137
- Mol Logp
- 2.2332
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Gallocatechol Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-gallocatechol gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-gallocatechol gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Gallocatechin 3-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Gallocatechin 3-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Gallocatechin gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Gallocatechin gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4233-96-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4233-96-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
IRW3C4Y31Q
Role
alias
Source
HERB_v2
Preferred
No
Name
IRW3C4Y31Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00214298
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00214298
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Gallocatechin 3-gallate(-)-Gallocatechin gallate(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate4233-96-9IRW3C4Y31QMFCD00214298[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
4233-96-9
Herb
HBIN027055
Npass
NPC300845
Tcmsp
MOL010958
Sym Map
SMIT11921
Pub Chem
199472
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
Mol Wt
458.3750000000002
Cas Id
4233-96-9
Mol Log P
2.233200000000001
Version
v1,v2
In Ch Ikey
WMBWREPUVVBILR-NQIIRXRSSA-N
Ob Score
3.0136651783.014
Suppress
0
Num Hdonors
8
Drug Likeness
0.212
Num Hacceptors
11
Isomeric Smiles
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Molecule Weight
458.4
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Herb Alias Names
(-)-Gallocatechin gallate4233-96-9(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoateGallocatechin gallate, (-)-(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)MFCD00214298IRW3C4Y31Q(-)-Gallocatechin 3-gallate
Molecular Formula
C22H18O11
Num Rotatable Bonds
3