Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12980
- Core Entity Id
- 17595
- Source Entity Count
- 1
- Preferred Name
- Brassilexin
- Name En
- Pubchem Id
- 135413564
- Smiles Canonical
- C1=CC=C2C(=C1)C3=C(N2)SN=C3
- Molecular Formula
- C9H6N2S
- Molecular Weight
- 174.2280
- Inchikey
- NHMBEDDKDVIBQD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C(N2)SN=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.7776
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8h-isothiazolo[5,4-b]indole,9ci; n-methoxy
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8h-isothiazolo[5,4-b]indole,9ci; n-methoxy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8h-isothiazolo[5,4-b]indole,9ci; n-methoxy;brassilexin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Brassilexin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brassilexin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Brassilexin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brassilexin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
JIE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
India Mustard
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
119752-76-0
Role
alias
Source
HERB_v2
Preferred
No
Name
119752-76-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
200192-82-1
Role
alias
Source
HERB_v2
Preferred
No
Name
200192-82-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2h-[1,2]thiazolo[5,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2h-[1,2]thiazolo[5,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-[1,2]thiazolo[5,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-[1,2]thiazolo[5,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-isothiazolo[5,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-isothiazolo[5,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
Brassilexin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brassilexin
Role
alias
Source
HERB_v2
Preferred
No
Name
Brassilexine
Role
alias
Source
HERB_v2
Preferred
No
Name
Brassilexine
Role
alias
Source
itcmdb_public
Preferred
No
Name
isothiazolo[5,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
isothiazolo[5,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8h-isothiazolo[5,4-b]indole,9ci; n-methoxy8h-isothiazolo[5,4-b]indole,9ci; n-methoxy;brassilexinJIE CAIIndia Mustard119752-76-0200192-82-12h-[1,2]thiazolo[5,4-b]indole4H-[1,2]thiazolo[5,4-b]indole8H-isothiazolo[5,4-b]indoleBrassilexineisothiazolo[5,4-b]indole
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013751HBIN018814
Tcmid
2597
Tcm Id
7358
Pub Chem
135413564
Tcmbank
TCMBANKIN024279TCMBANKIN058402
Etcm Ingredient
Brassilexin
Itcmdb Generated
ITX-INGREDIENT-2185477F657BITX-INGREDIENT-703439387F3C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H
Mol Wt
174.228
Smiles
C1=CC=C2C(=C1)C3=C(N2)SN=C3
Mol Log P
2.777600000000001
In Ch Ikey
NHMBEDDKDVIBQD-UHFFFAOYSA-N
Tcm Name
芥菜
Tcm Name2
JIE CAI
Mol2 Path
/TCM_database/2007_3d_all/02597.mol2
Reference
660
Num Hdonors
1
Tcm Name En
India Mustard
Drug Likeness
0.557
Num Hacceptors
2
Isomeric Smiles
C1=CC=C2C(=C1)C3=C(N2)SN=C3
Canonical Smiles
C1=CC=C2C(=C1)C3=C(N2)SN=C3
Herb Alias Names
Brassilexin119752-76-08H-isothiazolo[5,4-b]indoleBrassilexine2h-[1,2]thiazolo[5,4-b]indole200192-82-14H-[1,2]thiazolo[5,4-b]indole8H-Isothiazolo(5,4-b)indole4H-(1,2)thiazolo(5,4-b)indoleisothiazolo[5,4-b]indole
Molecular Weight
174.030
Molecular Weight
174.22 g/mol
Molecular Formula
C9H6N2S
Molecular Formula
C9H6N2S
Molecular Formula
C9H6N2S
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.703
Quantitative Estimate Of Drug Likeness（Qed）
0.557