Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12233
- Core Entity Id
- 16765
- Source Entity Count
- 1
- Preferred Name
- Benzyl beta -gentiobioside
- Name En
- Pubchem Id
- 163022164
- Smiles Canonical
- OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C19H28O11
- Molecular Weight
- 432.0000
- Inchikey
- LLEMMFPELBNINR-LVNMIFGJSA-N
- Inchi
- InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11+,12-,13+,14+,15-,16-,17+,18+,19-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 3.4577
- Mol Logp
- -2.0000
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 179.0000
- Molecular Volume
- 272.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl Beta -Gentiobioside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzyl Beta -Gentiobioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl Beta -gentiobioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl Beta -gentiobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl beta -gentiobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl beta -gentiobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus persica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TAO REN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桃仁Prunus persicaTAO REN8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017859
Tcmsp
MOL001334
Sym Map
SMIT03773
Tcmbank
TCMBANKIN044387
Etcm Ingredient
Benzyl Beta -gentiobioside
Itcmdb Generated
ITX-INGREDIENT-F68E5AD30F27
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-2
Smiles
c1([H])c([H])c([H])c(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(
[H])c1[H]
37 Flag
37
C Count
19
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
Ob Score
3.4577453.4577453033.458
Suppress
0
Tcm Name
桃仁
Tcm Name2
Prunus persica
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus persica/3D/Benzyl Beta -gentiobioside.mol2
Tcm Name En
TAO REN
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
7
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Molecule Weight
432.47
Num H Acceptors
11
Molecular Weight
432.160
Molecular Volume
272
Molecular Weight
432
Molecular Formula
C19H28O11
Molecular Formula
C19H28O11
Num Rotatable Bonds
7
Molecular Polar Surface Area
179
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.231