Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 10Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45796
- Core Entity Id
- 88807
- Source Entity Count
- 1
- Preferred Name
- 1,2,3,6-tetra-o-galloyl-bata-d-glucose
- Name En
- Pubchem Id
- 73178
- Smiles Canonical
- O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
- Molecular Formula
- C34H28O22
- Molecular Weight
- 789.0000
- Inchikey
- RATQVALKDAUZBW-XPMKZLBQSA-N
- Inchi
- InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 377.0000
- Molecular Volume
- 457.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,3,6-tetra-o-galloyl-bata-d-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,3,6-tetra-o-galloyl-bata-d-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
核桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Juglans regia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
6-Tetra-Ogalloyl-b -D-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,6-Tetra-O-galloyl-beta-D-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
赤芍药; 山茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI SHAO YAO; SHAN ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peony (wiId); Asiatic CarneIian Cherry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
核桃仁Juglans regia13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal6-Tetra-Ogalloyl-b -D-glucose1,2,3,6-Tetra-O-galloyl-beta-D-glucose赤芍药; 山茱萸CHI SHAO YAO; SHAN ZHU YUCommon Peony (wiId); Asiatic CarneIian Cherry
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN019528TCMBANKIN007262TCMBANKIN057374
Etcm Ingredient
1,2,3,6-tetra-o-galloyl-bata-d-glucose1,2,3,6-Tetra-O-galloyl-beta-D-glucose
Itcmdb Generated
ITX-INGREDIENT-3499FD0C8C42ITX-INGREDIENT-38A24A838E11ITX-INGREDIENT-D4A5A95C99A6ITX-INGREDIENT-5D4D2F521AA7ITX-INGREDIENT-72EFE3C90A87
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
O(C(=O)c1c([H])c(O[H])c(O[H])c(O[H])c1[H])[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])[C@@]2([H])OC(=O)c
5c([H])c(O[H])c(O[H])c(O[H])c5[H]
37 Flag
37
C Count
34
N Count
0
O Count
22
P Count
0
S Count
0
Tcm Name
核桃仁
Tcm Name2
CHI SHAO YAO; SHAN ZHU YU
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/1,2,3,6-tetra-o-galloyl-bata-d-glucose.mol2
Reference
2660
Tcm Name En
Juglans regia
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
13
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
22
Molecular Weight
788.110
Molecular Volume
457
Molecular Weight
789
Molecular Formula
C34H28O22
Molecular Formula
C34H28O22
Num Rotatable Bonds
13
Molecular Polar Surface Area
377
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.063