Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16398
- Core Entity Id
- 21397
- Source Entity Count
- 1
- Preferred Name
- Deformylflustrabromine
- Name En
- Pubchem Id
- 637026
- Smiles Canonical
- CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC
- Molecular Formula
- C16H21BrN2
- Molecular Weight
- 321.2620
- Inchikey
- GQHSCJUTJKLZPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3
- Isomeric Smiles
- CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC
- Cas Id
- Ob Score
- Mol Logp
- 4.1559
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deformylflustrabromine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deformylflustrabromine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deformylflustrabromine
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
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
24C2SY7KUV
Role
alias
Source
itcmdb_public
Preferred
No
Name
24C2SY7KUV
Role
alias
Source
HERB_v2
Preferred
No
Name
474657-72-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
474657-72-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:188610
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:188610
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL231592
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL231592
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601046502
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601046502
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2-[6-bromo-2(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]ethyl)-N-methylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2-[6-bromo-2(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]ethyl)-N-methylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20741471
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20741471
Role
alias
Source
HERB_v2
Preferred
No
Name
desformylflustrabromine
Role
alias
Source
HERB_v2
Preferred
No
Name
desformylflustrabromine
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 Bryozoan2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine24C2SY7KUV474657-72-2CHEBI:188610CHEMBL231592DTXSID601046502N-(2-[6-bromo-2(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]ethyl)-N-methylamineSCHEMBL20741471desformylflustrabromine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022952
Npass
NPC2272
Tcmid
4867
Pub Chem
637026
Tcmbank
TCMBANKIN038415
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3
Mol Wt
321.2620000000001
Mol Log P
4.155900000000003
In Ch Ikey
GQHSCJUTJKLZPX-UHFFFAOYSA-N
Tcm Name
北海藓苔虫
Tcm Name2
BEI HAI XIAN TAI CHONG
Mol2 Path
/TCM_database/2007_3d_all/04868.mol2
Reference
5029
Num Hdonors
2
Tcm Name En
North Sea Bryozoan
Drug Likeness
0.795
Num Hacceptors
1
Isomeric Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC
Canonical Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC
Herb Alias Names
desformylflustrabromineCHEMBL231592474657-72-22-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamineN-(2-[6-bromo-2(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]ethyl)-N-methylamine24C2SY7KUVSCHEMBL20741471CHEBI:188610DTXSID601046502
Molecular Weight
321.25 g/mol
Molecular Formula
C16H21BrN2
Num Rotatable Bonds
5