Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19134
- Core Entity Id
- 24446
- Source Entity Count
- 1
- Preferred Name
- Fb5
- Name En
- Pubchem Id
- 53249971
- Smiles Canonical
- B(CCCCC(C(F)F)(C(=O)O)N)(O)O
- Molecular Formula
- C7H14BF2NO4
- Molecular Weight
- 225.0000
- Inchikey
- QIYCLWKKKPVZJC-SSDOTTSWSA-N
- Inchi
- InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)/t7-/m1/s1
- Isomeric Smiles
- B(CCCC[C@@](C(F)F)(C(=O)O)N)(O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3233
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
FB5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fb5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fb5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
三齿拉瑞阿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN CHI LA RUI A
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creosote-bush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(Difluoromethyl)-6-(Dihydroxyboranyl)-L-Norleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Difluoromethyl)-6-(Dihydroxyboranyl)-L-Norleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27460212
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27460212
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三齿拉瑞阿SAN CHI LA RUI ACreosote-bush2-(Difluoromethyl)-6-(Dihydroxyboranyl)-L-NorleucineQ27460212
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026413
Npass
NPC52883
Tcmid
7745
Pub Chem
53249971
Tcmbank
TCMBANKIN050139
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)/t7-/m1/s1
Mol Wt
225
Mol Log P
-0.3232999999999998
In Ch Ikey
QIYCLWKKKPVZJC-SSDOTTSWSA-N
Tcm Name
三齿拉瑞阿
Tcm Name2
SAN CHI LA RUI A
Mol2 Path
/TCM_database/2007_3d_all/07746.mol2
Reference
1521, 2268, 3850
Num Hdonors
4
Tcm Name En
Creosote-bush
Drug Likeness
0.351
Num Hacceptors
4
Isomeric Smiles
B(CCCC[C@@](C(F)F)(C(=O)O)N)(O)O
Canonical Smiles
B(CCCCC(C(F)F)(C(=O)O)N)(O)O
Herb Alias Names
2-(Difluoromethyl)-6-(Dihydroxyboranyl)-L-NorleucineQ27460212
Molecular Weight
225 g/mol
Molecular Formula
C7H14BF2NO4
Num Rotatable Bonds
7