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
- 6573
- Core Entity Id
- 10484
- Source Entity Count
- 1
- Preferred Name
- 5,6,7-trimethoxy-1-indanone
- Name En
- Pubchem Id
- 610210
- Smiles Canonical
- COC1=C(C(=C2C(=C1)CCC2=O)OC)OC
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.2400
- Inchikey
- GQMRLYSXCICRFW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O4/c1-14-9-6-7-4-5-8(13)10(7)12(16-3)11(9)15-2/h6H,4-5H2,1-3H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)CCC2=O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8413
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6,7-Trimethoxy-1-indanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7-trimethoxy-1-indanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,7-trimethoxy-1-indanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6,7-trimethoxy-2,3-dihydroinden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxy-2,3-dihydroinden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxyindan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxyindan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS010641412
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS010641412
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1892020
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1892020
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2781J12
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2781J12
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS553E15
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS553E15
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000859046
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000859046
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maybridge1_004149
Role
alias
Source
HERB_v2
Preferred
No
Name
Maybridge1_004149
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6378725
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6378725
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,6,7-trimethoxy-2,3-dihydroinden-1-one5,6,7-trimethoxyindan-1-oneAKOS010641412CHEMBL1892020HMS2781J12HMS553E15MLS000859046Maybridge1_004149SCHEMBL6378725
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011117
Npass
NPC46947
Tcmid
40860
Pub Chem
610210
Tcmbank
TCMBANKIN009237
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H14O4/c1-14-9-6-7-4-5-8(13)10(7)12(16-3)11(9)15-2/h6H,4-5H2,1-3H3
Mol Wt
222.24
Smiles
COC1=C(C(=C2C(=C1)CCC2=O)OC)OC
Mol Log P
1.8413
In Ch Ikey
GQMRLYSXCICRFW-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.782
Num Hacceptors
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)CCC2=O)OC)OC
Canonical Smiles
COC1=C(C(=C2C(=C1)CCC2=O)OC)OC
Herb Alias Names
5,6,7-trimethoxy-2,3-dihydroinden-1-oneMaybridge1_004149MLS0008590465,6,7-trimethoxyindan-1-oneSCHEMBL6378725CHEMBL1892020HMS553E15HMS2781J12AKOS010641412
Molecular Weight
222.24 g/mol
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Num Rotatable Bonds
3