Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16399
- Core Entity Id
- 21398
- Source Entity Count
- 1
- Preferred Name
- Deformylflustrabromine b
- Name En
- Pubchem Id
- 10471289
- Smiles Canonical
- CC(=CCN1C=C(C2=C1C=C(C=C2)Br)CCNC)C
- Molecular Formula
- C16H21BrN2
- Molecular Weight
- 321.2620
- Inchikey
- RIZGZSWDTUGJAE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H21BrN2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19/h4-5,7,10-11,18H,6,8-9H2,1-3H3
- Isomeric Smiles
- CC(=CCN1C=C(C2=C1C=C(C=C2)Br)CCNC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1319
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deformylflustrabromine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deformylflustrabromine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deformylflustrabromine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
北海藓苔虫
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI HAI XIAN TAI CHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
North Sea Bryozoan
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BDBM50217054
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50217054
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL230348
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL230348
Role
alias
Source
itcmdb_public
Preferred
No
Name
desformylflustrabromine-B
Role
alias
Source
HERB_v2
Preferred
No
Name
desformylflustrabromine-B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北海藓苔虫BEI HAI XIAN TAI CHONGNorth Sea BryozoanBDBM50217054CHEMBL230348desformylflustrabromine-B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022953
Tcmid
4868
Pub Chem
10471289
Tcmbank
TCMBANKIN039403
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H21BrN2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19/h4-5,7,10-11,18H,6,8-9H2,1-3H3
Mol Wt
321.2620000000001
Mol Log P
4.131900000000003
In Ch Ikey
RIZGZSWDTUGJAE-UHFFFAOYSA-N
Tcm Name
北海藓苔虫
Tcm Name2
BEI HAI XIAN TAI CHONG
Mol2 Path
/TCM_database/2007_3d_all/04869.mol2
Reference
5029
Num Hdonors
1
Tcm Name En
North Sea Bryozoan
Drug Likeness
0.819
Num Hacceptors
2
Isomeric Smiles
CC(=CCN1C=C(C2=C1C=C(C=C2)Br)CCNC)C
Canonical Smiles
CC(=CCN1C=C(C2=C1C=C(C=C2)Br)CCNC)C
Herb Alias Names
desformylflustrabromine-BCHEMBL230348BDBM50217054
Molecular Weight
321.25 g/mol
Molecular Formula
C16H21BrN2
Num Rotatable Bonds
5