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
- 10961
- Core Entity Id
- 15348
- Source Entity Count
- 1
- Preferred Name
- Anthragallol-1,3-dimethylether
- Name En
- Pubchem Id
- 12865589
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)OC
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- KHFQPAMXJRRXJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-11-7-10-12(15(19)16(11)21-2)14(18)9-6-4-3-5-8(9)13(10)17/h3-7,19H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1848
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anthragallol-1,3-Dimethylether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anthragallol-1,3-Dimethylether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anthragallol-1,3-dimethylether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anthragallol-1,3-dimethylether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anthragallol-1,3-dimethylether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anthragallol-1,3-dimethylether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
广金茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG JING QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wallich Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxy-2,3-dimethoxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2,3-dimethoxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
10384-00-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
10384-00-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90462653
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90462653
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80511846
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80511846
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23198991
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23198991
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
广金茜草GUANG JING QIAN CAOWallich Madder1-Hydroxy-2,3-dimethoxyanthracene-9,10-dione10384-00-6DTXCID90462653DTXSID80511846SCHEMBL23198991
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016284
Tcmid
1360
Sym Map
SMIT22366
Pub Chem
12865589
Tcmbank
TCMBANKIN041878
Etcm Ingredient
Anthragallol-1,3-dimethylether
Itcmdb Generated
ITX-INGREDIENT-DD8F609E0FE6ITX-INGREDIENT-ECBA5216B33D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H12O5/c1-20-11-7-10-12(15(19)16(11)21-2)14(18)9-6-4-3-5-8(9)13(10)17/h3-7,19H,1-2H3
Mol Wt
284.267
Mol Log P
2.1848
Version
v2
In Ch Ikey
KHFQPAMXJRRXJD-UHFFFAOYSA-N
Suppress
0
Tcm Name
广金茜草
Tcm Name2
GUANG JING QIAN CAO
Mol2 Path
/TCM_database/2007_3d_all/01360.mol2
Reference
4369, 4542
Num Hdonors
1
Tcm Name En
Wallich Madder
Drug Likeness
0.781
Num Hacceptors
5
Isomeric Smiles
COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)OC
Canonical Smiles
COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)OC
Herb Alias Names
1-Hydroxy-2,3-dimethoxyanthracene-9,10-dione10384-00-6DTXSID80511846SCHEMBL23198991DTXCID90462653
Molecular Weight
284.070
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.400
Quantitative Estimate Of Drug Likeness（Qed）
0.781