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
- 1463
- Core Entity Id
- 4816
- Source Entity Count
- 1
- Preferred Name
- 2-acetylemodin
- Name En
- Pubchem Id
- 12742404
- Smiles Canonical
- CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
- Molecular Formula
- C17H12O6
- Molecular Weight
- 312.2770
- Inchikey
- OJBWMXFOIJKIJP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H12O6/c1-6-3-9-14(16(22)12(6)7(2)18)17(23)13-10(15(9)21)4-8(19)5-11(13)20/h3-5,19-20,22H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0898
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Acetylemodin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Acetylemodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-acetylemodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-acetylemodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-acetylemodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetyl-emodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-acetyl-emodin
Role
alias
Source
HERB_v2
Preferred
No
Name
32013-63-1
Role
alias
Source
HERB_v2
Preferred
No
Name
32013-63-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40459477
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40459477
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80508670
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80508670
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00488633-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00488633-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226740
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226740
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione2-acetyl-emodin32013-63-1DTXCID40459477DTXSID80508670NCGC00488633-01SCHEMBL16226740
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005132
Tcmid
24672
Sym Map
SMIT20602
Tcm Id
8715
Pub Chem
12742404
Tcmbank
TCMBANKIN028339
Itcmdb Generated
ITX-INGREDIENT-AD72FDA68713
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H12O6/c1-6-3-9-14(16(22)12(6)7(2)18)17(23)13-10(15(9)21)4-8(19)5-11(13)20/h3-5,19-20,22H,1-2H3
Mol Wt
312.277
Smiles
CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Mol Log P
2.08982
Version
v2
In Ch Ikey
OJBWMXFOIJKIJP-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.593
Num Hacceptors
6
Isomeric Smiles
CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Canonical Smiles
CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Herb Alias Names
DTXSID8050867032013-63-12-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione2-acetyl-emodinSCHEMBL16226740DTXCID40459477NCGC00488633-01
Molecular Weight
312.27 g/mol
Molecular Formula
C17H12O6
Molecular Formula
C17H12O6
Num Rotatable Bonds
1