Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38897
- Core Entity Id
- 68595
- Source Entity Count
- 1
- Preferred Name
- 1,6-digalloyl-2-cinnamoyl-glucose
- Name En
- Pubchem Id
- 6325082
- Smiles Canonical
- C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
- Molecular Formula
- C29H26O15
- Molecular Weight
- 614.5120
- Inchikey
- AKNNKSLRUQXXCZ-MUZYTARRSA-N
- Inchi
- InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+/t20-,24-,25+,26-,29+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0059
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,6-Digalloyl-2-Cinnamoyl-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,6-Digalloyl-2-cinnamoyl-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,6-digalloyl-2-cinnamoyl-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,6-digalloyl-2-cinnamoyl-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,6-digalloyl-2-cinnamoyl-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-O,6-O-Digalloyl-2-O-cinnamoyl-beta-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
94356-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
94356-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O3D78
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID601129572
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601129572
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1,6-bis(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
I(2)-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1,6-bis(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-O,6-O-Digalloyl-2-O-cinnamoyl-beta-D-glucopyranose94356-17-9AC1O3D78DTXSID601129572I(2)-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1,6-bis(3,4,5-trihydroxybenzoate)[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001857
Npass
NPC248668
Tcmid
5513
Sym Map
SMIT15054
Pub Chem
6325082
Tcmbank
TCMBANKIN012970
Etcm Ingredient
1,6-Digalloyl-2-cinnamoyl-glucose
Itcmdb Generated
ITX-INGREDIENT-5F003F4D0ABD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+/t20-,24-,25+,26-,29+/m1/s1
Mol Wt
614.5120000000006
Smiles
C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Mol Log P
1.005900000000001
Version
v1,v2
In Ch Ikey
AKNNKSLRUQXXCZ-MUZYTARRSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.076
Num Hacceptors
15
Isomeric Smiles
C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Herb Alias Names
DTXSID601129572I(2)-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1,6-bis(3,4,5-trihydroxybenzoate)94356-17-9
Molecular Weight
612.150
Molecular Weight
614.5 g/mol
Molecule Formula
C29H26O15
Molecular Formula
C30H28O14
Molecular Formula
C29H26O15
Molecular Formula
C29H26O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.075