Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38347
- Core Entity Id
- 63978
- Source Entity Count
- 1
- Preferred Name
- 1,3-dihydroxy-5-methoxyxanthone-4-sulfonate
- Name En
- Pubchem Id
- 11222617
- Smiles Canonical
- COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3S(=O)(=O)O)O)O
- Molecular Formula
- C14H10O8S
- Molecular Weight
- 338.2930
- Inchikey
- HPSOBMUVBIZAGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O8S/c1-21-9-4-2-3-6-11(17)10-7(15)5-8(16)14(23(18,19)20)13(10)22-12(6)9/h2-5,15-16H,1H3,(H,18,19,20)
- Isomeric Smiles
- COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3S(=O)(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6127
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Dihydroxy-5-methoxyxanthone-4-sulfonate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-Dihydroxy-5-methoxyxanthone-4-sulfonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-5-methoxyxanthone-4-sulfonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dihydroxy-5-methoxyxanthone-4-sulfonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
元宝草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN BAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sampson St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-5-methoxyxanthone-4-sulfonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-5-methoxyxanthone-4-sulfonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
798548-59-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
798548-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthene-4-sulfonic acid, 1,3-dihydroxy-5-methoxy-9-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthene-4-sulfonic acid, 1,3-dihydroxy-5-methoxy-9-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00459276
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00459276
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
元宝草YUAN BAO CAOSampson St.John’swort1,3-dihydroxy-5-methoxyxanthone-4-sulfonic acid798548-59-19H-Xanthene-4-sulfonic acid, 1,3-dihydroxy-5-methoxy-9-oxo-DTXSID00459276
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001192
Tcmid
6013
Pub Chem
11222617
Tcmbank
TCMBANKIN042040
Etcm Ingredient
1,3-Dihydroxy-5-methoxyxanthone-4-sulfonate
Itcmdb Generated
ITX-INGREDIENT-AFB292587107
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H10O8S/c1-21-9-4-2-3-6-11(17)10-7(15)5-8(16)14(23(18,19)20)13(10)22-12(6)9/h2-5,15-16H,1H3,(H,18,19,20)
Mol Wt
338.293
Mol Log P
1.6127
In Ch Ikey
HPSOBMUVBIZAGH-UHFFFAOYSA-N
Tcm Name
元宝草
Tcm Name2
YUAN BAO CAO
Mol2 Path
/TCM_database/2007_3d_all/06014.mol2
Reference
3861
Num Hdonors
3
Tcm Name En
Sampson St.John’swort
Drug Likeness
0.474
Num Hacceptors
7
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3S(=O)(=O)O)O)O
Canonical Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3S(=O)(=O)O)O)O
Herb Alias Names
798548-59-19H-Xanthene-4-sulfonic acid, 1,3-dihydroxy-5-methoxy-9-oxo-DTXSID004592761,3-dihydroxy-5-methoxyxanthone-4-sulfonic acid
Molecular Weight
337.000
Molecular Formula
C14H9O8S-
Molecular Formula
C14H10O8S
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.474