Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35050
- Core Entity Id
- 42144
- Source Entity Count
- 1
- Preferred Name
- Thalactamine
- Name En
- Pubchem Id
- 3084401
- Smiles Canonical
- CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC
- Molecular Formula
- C13H15NO4
- Molecular Weight
- 249.2660
- Inchikey
- XFRIKMYFPGKPAP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H15NO4/c1-14-6-5-8-9(13(14)15)7-10(16-2)12(18-4)11(8)17-3/h5-7H,1-4H3
- Isomeric Smiles
- CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5643
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalactamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalactamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thalactamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
23434-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
23434-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-Trimethoxy-2-methyl-1(2H)-isoquinolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-Trimethoxy-2-methyl-1(2H)-isoquinolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60177989
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60177989
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl-23434-97-15,6,7-Trimethoxy-2-methyl-1(2H)-isoquinolinoneDTXSID60177989
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046154
Npass
NPC264158
Tcmid
32967
Pub Chem
3084401
Tcmbank
TCMBANKIN031829
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H15NO4/c1-14-6-5-8-9(13(14)15)7-10(16-2)12(18-4)11(8)17-3/h5-7H,1-4H3
Mol Wt
249.266
Smiles
CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC
Mol Log P
1.5643
In Ch Ikey
XFRIKMYFPGKPAP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.828
Num Hacceptors
5
Isomeric Smiles
CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC
Canonical Smiles
CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC
Herb Alias Names
23434-97-11(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl-5,6,7-Trimethoxy-2-methyl-1(2H)-isoquinolinoneDTXSID60177989
Molecular Weight
249.26 g/mol
Molecular Formula
C13H15NO4
Molecular Formula
C13H15NO4
Num Rotatable Bonds
3