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
- 3630
- Core Entity Id
- 7221
- Source Entity Count
- 1
- Preferred Name
- 3,6-dihydroxy-1,7-dimethoxyxanthone
- Name En
- Pubchem Id
- 101010505
- Smiles Canonical
- COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)O
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- TZVWXRWZFWCCDO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O6/c1-19-11-5-8-10(6-9(11)17)21-13-4-7(16)3-12(20-2)14(13)15(8)18/h3-6,16-17H,1-2H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3746
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,6-Dihydroxy-1,7-dimethoxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,6-dihydroxy-1,7-dimethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,6-dihydroxy-1,7-dimethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,6-dihydroxy-1,7-dimethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
262292-34-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
262292-34-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-Dihydroxy-1,7-dimethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-Dihydroxy-1,7-dimethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-dihydroxy-1,7-dimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dihydroxy-1,7-dimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761077
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761077
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0014357
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0014357
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
262292-34-23,6-Dihydroxy-1,7-dimethoxy-9H-xanthen-9-one3,6-dihydroxy-1,7-dimethoxyxanthen-9-oneAKOS040761077starbld0014357
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007712
Npass
NPC28514
Tcmid
5845
Pub Chem
101010505
Tcmbank
TCMBANKIN047341
Etcm Ingredient
3,6-Dihydroxy-1,7-dimethoxyxanthone
Itcmdb Generated
ITX-INGREDIENT-1812AF953993
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O6/c1-19-11-5-8-10(6-9(11)17)21-13-4-7(16)3-12(20-2)14(13)15(8)18/h3-6,16-17H,1-2H3
Mol Wt
288.255
Smiles
COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)O
Mol Log P
2.3746
In Ch Ikey
TZVWXRWZFWCCDO-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05846.mol2
Reference
2398
Num Hdonors
2
Drug Likeness
0.704
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)O
Canonical Smiles
COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)O
Herb Alias Names
262292-34-23,6-dihydroxy-1,7-dimethoxyxanthen-9-one3,6-Dihydroxy-1,7-dimethoxy-9H-xanthen-9-onestarbld0014357AKOS040761077
Molecular Weight
288.060
Molecular Weight
288.25 g/mol
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.704