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
- 1940
- Core Entity Id
- 5345
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-1,7-dimethoxyxanthone
- Name En
- Pubchem Id
- 12133312
- Smiles Canonical
- COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2560
- Inchikey
- PIGYJVNDGBCMES-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O5/c1-18-8-3-5-11-9(7-8)14(17)13-12(20-11)6-4-10(16)15(13)19-2/h3-7,16H,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6690
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxy-1,7-dimethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-1,7-dimethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-1,7-dimethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL4102665
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4102665
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4102665
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005717
Tcmid
10045
Pub Chem
12133312
Tcmbank
TCMBANKIN045694
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O5/c1-18-8-3-5-11-9(7-8)14(17)13-12(20-11)6-4-10(16)15(13)19-2/h3-7,16H,1-2H3
Mol Wt
272.256
Smiles
COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC
Mol Log P
2.669000000000001
In Ch Ikey
PIGYJVNDGBCMES-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10046.mol2
Reference
5238
Num Hdonors
1
Drug Likeness
0.726
Num Hacceptors
5
Isomeric Smiles
COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC
Canonical Smiles
COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC
Herb Alias Names
CHEMBL4102665
Molecular Weight
272.25 g/mol
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
2