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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1441
- Core Entity Id
- 4792
- Source Entity Count
- 1
- Preferred Name
- 2-acetoxy-5-methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
- Name En
- Pubchem Id
- 5321663
- Smiles Canonical
- CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC(=O)C
- Molecular Formula
- C23H36O5
- Molecular Weight
- 392.5360
- Inchikey
- WCWZMXGLFXUWAG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H36O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-21(26)22(27-4)17(2)20(25)23(19)28-18(3)24/h5-16H2,1-4H3
- Isomeric Smiles
- CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5769
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Acetoxy-5-methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-acetoxy-5-methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-acetoxy-5-methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
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
(4-methoxy-5-methyl-3,6-dioxo-2-tridecylcyclohexa-1,4-dien-1-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(4-methoxy-5-methyl-3,6-dioxo-2-tridecylcyclohexa-1,4-dien-1-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetoxy-5methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetoxy-5methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228983
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228983
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
披针杜茎山PI ZHEN DU JING SHANLanceolate Maesa*(4-methoxy-5-methyl-3,6-dioxo-2-tridecylcyclohexa-1,4-dien-1-yl) acetate2-Acetoxy-5methoxy-6-methyl-3-tridecyl-1,4-benzoquinoneCHEBI:228983
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005109
Tcmid
255
Pub Chem
5321663
Tcmbank
TCMBANKIN046814
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H36O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-21(26)22(27-4)17(2)20(25)23(19)28-18(3)24/h5-16H2,1-4H3
Mol Wt
392.5360000000002
Mol Log P
5.576900000000006
In Ch Ikey
WCWZMXGLFXUWAG-UHFFFAOYSA-N
Tcm Name
披针杜茎山
Tcm Name2
PI ZHEN DU JING SHAN
Mol2 Path
/TCM_database/2007_3d_all/00255.mol2
Reference
1860
Num Hdonors
0
Tcm Name En
Lanceolate Maesa*
Drug Likeness
0.219
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC(=O)C
Canonical Smiles
CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC(=O)C
Herb Alias Names
CHEBI:228983(4-methoxy-5-methyl-3,6-dioxo-2-tridecylcyclohexa-1,4-dien-1-yl) acetate2-Acetoxy-5methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
Molecular Weight
392.5 g/mol
Molecular Formula
C23H36O5
Num Rotatable Bonds
14