Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1029
- Core Entity Id
- 4339
- Source Entity Count
- 1
- Preferred Name
- 2,5-dimethoxy-6-methyl-3-tridecyl-1,4-benzo-quinone
- Name En
- Pubchem Id
- 5316870
- Smiles Canonical
- CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC
- Molecular Formula
- C22H36O4
- Molecular Weight
- 364.5260
- Inchikey
- HLIMUGZFHFUHNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H36O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-20(24)21(25-3)17(2)19(23)22(18)26-4/h5-16H2,1-4H3
- Isomeric Smiles
- CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.6602
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5-Dimethoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dimethoxy-6-methyl-3-tridecyl-1,4-benzo-quinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-dimethoxy-6-methyl-3-tridecyl-1,4-benzo-quinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
披针杜茎山
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI ZHEN DU JING SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lanceolate Maesa*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-Dimethoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dimethoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228974
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228974
Role
alias
Source
HERB_v2
Preferred
No
Name
HLIMUGZFHFUHNW-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
HLIMUGZFHFUHNW-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16464673
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16464673
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Dimethoxy-6-methyl-3-tridecyl-1,4-benzoquinone披针杜茎山PI ZHEN DU JING SHANLanceolate Maesa*2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-diene-1,4-dioneCHEBI:228974HLIMUGZFHFUHNW-UHFFFAOYSA-NSCHEMBL16464673
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004640
Tcmid
6268
Pub Chem
5316870
Tcmbank
TCMBANKIN000912TCMBANKIN017215
Itcmdb Generated
ITX-INGREDIENT-3128B717361B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H36O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-20(24)21(25-3)17(2)19(23)22(18)26-4/h5-16H2,1-4H3
Mol Wt
364.5260000000001
Smiles
CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC
Mol Log P
5.660200000000006
In Ch Ikey
HLIMUGZFHFUHNW-UHFFFAOYSA-N
Tcm Name
披针杜茎山
Tcm Name2
PI ZHEN DU JING SHAN
Mol2 Path
/TCM_database/2007_3d_all/06269.mol2
Reference
1860
Num Hdonors
0
Tcm Name En
Lanceolate Maesa*
Drug Likeness
0.295
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC
Canonical Smiles
CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC
Herb Alias Names
2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-diene-1,4-dione2,5-Dimethoxy-6-methyl-3-tridecyl-1,4-benzoquinoneSCHEMBL16464673CHEBI:228974HLIMUGZFHFUHNW-UHFFFAOYSA-N
Molecular Weight
364.5 g/mol
Molecular Formula
C22H36O4
Molecular Formula
C22H36O4
Num Rotatable Bonds
14