Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38249
- Core Entity Id
- 63105
- Source Entity Count
- 1
- Preferred Name
- Xanthone der.
- Name En
- Pubchem Id
- 5281663
- Smiles Canonical
- C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
- Molecular Formula
- C13H8O5
- Molecular Weight
- 244.2020
- Inchikey
- XESIWQIMUSNPRO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
- Cas Id
- Ob Score
- 18.1580
- Mol Logp
- 2.0630
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthone Der.
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3,5-Trihydroxyxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3,5-Trihydroxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,5-Trihydroxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,5-trihydroxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,5-trihydroxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthone Der.
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthone der.
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthone der.
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xanthone der.
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allanblackia floribunda
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1,3,5-Trihydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5-Trihydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5-Trihydroxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-Trihydroxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-Trihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5-Trihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5-trihydroxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-trihydroxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5-trihydroxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6732-85-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6732-85-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6732-85-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYUD
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYUD
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS011160
Role
alias
Source
TCMBank
Preferred
No
Name
C10094
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10094
Role
alias
Source
HERB_v2
Preferred
No
Name
C10094
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:514
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:514
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL365234
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL365234
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN4743861
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN4743861
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthen-9-one, 1.4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1.4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,5-TrihydroxyxanthoneAllanblackia floribunda1,3,5-Trihydroxyxanthen-9-one1,3,5-trihydroxy-9-xanthenone1,3,5-trihydroxy-9H-xanthen-9-one6732-85-0AC1NQYUDAIDS011160C10094CHEBI:514CHEMBL365234SureCN4743861Xanthen-9-one, 1.4
Cross References
Trusted external identifiers retained for this final record.
Cas
6732-85-0
Herb
HBIN001070HBIN048451
Npass
NPC272721
Tcmid
21850
Tcmsp
MOL007882
Sym Map
SMIT09239SMIT18029
Pub Chem
5281663
Tcmbank
TCMBANKIN046089TCMBANKIN058419
Etcm Ingredient
1,3,5-Trihydroxyxanthone
Itcmdb Generated
ITX-INGREDIENT-29EB91A2A6FFITX-INGREDIENT-435E50719D49ITX-INGREDIENT-509CB199EEF4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H
Mol Wt
244.202
Smiles
C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
Mol Log P
2.063
Version
v1,v2
In Ch Ikey
XESIWQIMUSNPRO-UHFFFAOYSA-N
Ob Score
18.15818.15808318.15808313
Suppress
0
Tcm Name2
Allanblackia floribunda
Mol2 Path
/TCM_database/2007_3d_all/21866.mol2
Reference
658
Num Hdonors
3
Drug Likeness
0.526
Num Hacceptors
5
Isomeric Smiles
C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
Molecule Weight
244.21
Canonical Smiles
C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
Herb Alias Names
6732-85-01,3,5-trihydroxy-9H-xanthen-9-one1,3,5-Trihydroxyxanthen-9-oneCHEMBL365234CHEBI:514C10094AC1NQYUDXanthen-9-one, 1.4SureCN4743861
Molecular Weight
244.040
Molecular Weight
244.2 g/mol
Molecular Formula
C13H8O5
Molecular Formula
C13H8O5
Molecular Formula
C13H8O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.664
Quantitative Estimate Of Drug Likeness（Qed）
0.526