Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38043
- Core Entity Id
- 61362
- Source Entity Count
- 1
- Preferred Name
- 1,2-di-o-galloyl-4,6-hhdp-bata-d-glucose
- Name En
- Pubchem Id
- 163015112
- Smiles Canonical
- O=C(O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1O)c1cc(O)c(O)c(O)c1
- Molecular Formula
- C34H26O23
- Molecular Weight
- 803.0000
- Inchikey
- QGTLMQOMSBPNAE-ZPTZIDAMSA-N
- Inchi
- InChI=1S/C34H26O23/c35-11-1-7(2-12(36)20(11)41)30(49)56-29-27(48)28-16(54-34(29)57-33(52)10-5-15(39)23(44)26(47)19(10)40)6-53-31(50)8-3-13(37)21(42)24(45)17(8)18-9(32(51)55-28)4-14(38)22(43)25(18)46/h1-5,16,27-29,34-48H,6H2/t16-,27+,28-,29-,34+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 18.1916
- Mol Logp
- 2.0000
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 398.0000
- Molecular Volume
- 452.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Di-O-Galloyl-4,6-Hhdp-Bata-D-Glucose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-Di-O-Galloyl-4,6-Hhdp-Bata-D-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-di-O-galloyl-4,6-HHDP-bata-D-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-di-O-galloyl-4,6-HHDP-bata-D-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-di-o-galloyl-4,6-hhdp-bata-d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-di-o-galloyl-4,6-hhdp-bata-d-glucose
Role
preferred
Source
itcmdb_public
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
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 medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000833
Tcmsp
MOL009114
Sym Map
SMIT10290
Tcmbank
TCMBANKIN046983
Etcm Ingredient
1,2-di-O-galloyl-4,6-HHDP-bata-D-glucose
Itcmdb Generated
ITX-INGREDIENT-CC6AD71502C2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
Smiles
c1(O[H])c(O[H])c([H])c(C(OC([H])([H])[C@@]([H])(O[C@@]([H])(OC(c2c([H])c(O[H])c(O[H])c(O[H])c2O[H])=O)[C@]([H])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)[C@@]4([H])O[H])[C@@]4([H])OC(=O)c(c([H])c(O[H]
)c(O[H])c5O[H])c56)=O)c6c1O[H]
37 Flag
37
C Count
34
N Count
0
O Count
23
P Count
0
S Count
0
Version
v1,v2
Ob Score
18.19156218.1915623818.192
Suppress
0
Tcm Name
核桃仁
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/1,2-di-O-galloyl-4,6-HHDP-bata-D-glucose.mol2
Tcm Name En
Juglans regia
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
14
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Molecule Weight
802.59
Num H Acceptors
23
Molecular Weight
802.090
Molecular Volume
452
Molecular Weight
803
Molecular Formula
C34H26O23
Molecular Formula
C34H26O23
Num Rotatable Bonds
6
Molecular Polar Surface Area
398
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.057