Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39033
- Core Entity Id
- 70005
- Source Entity Count
- 1
- Preferred Name
- 1,7-dimethoxyxanthone
- Name En
- Pubchem Id
- 15267570
- Smiles Canonical
- COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC
- Molecular Formula
- C15H12O4
- Molecular Weight
- 256.2570
- Inchikey
- BFDXHXPAVMQXHZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O4/c1-17-9-6-7-11-10(8-9)15(16)14-12(18-2)4-3-5-13(14)19-11/h3-8H,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9634
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,7-Dimethoxyxanthone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,7-Dimethoxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-Dimethoxyxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,7-dimethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,7-dimethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-dimethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-dimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-dimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5042-06-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5042-06-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763031
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763031
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228326
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228326
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7-dimethoxyxanthen-9-one5042-06-8AKOS040763031CHEBI:228326
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002024
Npass
NPC177479
Tcmid
6298
Sym Map
SMIT20154
Pub Chem
15267570
Tcmbank
TCMBANKIN043110
Etcm Ingredient
1,7-Dimethoxyxanthone
Itcmdb Generated
ITX-INGREDIENT-D2ADE74CDEAEITX-INGREDIENT-DBB0894AF819
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H12O4/c1-17-9-6-7-11-10(8-9)15(16)14-12(18-2)4-3-5-13(14)19-11/h3-8H,1-2H3
Mol Wt
256.2569999999999
Smiles
COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC
Mol Log P
2.963400000000002
Version
v2
In Ch Ikey
BFDXHXPAVMQXHZ-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/06299.mol2
Reference
4507
Num Hdonors
0
Drug Likeness
0.661
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC
Canonical Smiles
COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC
Herb Alias Names
5042-06-81,7-dimethoxyxanthen-9-oneCHEBI:228326AKOS040763031
Molecular Weight
256.070
Molecular Weight
256.25 g/mol
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.253
Quantitative Estimate Of Drug Likeness（Qed）
0.661