Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32995
- Core Entity Id
- 39867
- Source Entity Count
- 1
- Preferred Name
- Securixanthone a
- Name En
- Pubchem Id
- 5323522
- Smiles Canonical
- COC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
- Molecular Formula
- C15H12O7
- Molecular Weight
- 304.2540
- Inchikey
- KUNUETKBUPYSON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O7/c1-20-14-6(16)3-4-8-11(14)12(18)10-9(22-8)5-7(17)15(21-2)13(10)19/h3-5,16-17,19H,1-2H3
- Isomeric Smiles
- COC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0802
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Securixanthone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Securixanthone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
securixanthone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,7-Trihydroxy-2,8-dimethoxy-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-Trihydroxy-2,8-dimethoxy-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-Trihydroxy-2,8-dimethoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-Trihydroxy-2,8-dimethoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trihydroxy-2,8-dimethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trihydroxy-2,8-dimethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-xanthen-9-one, 1,3,7-trihydroxy-2,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-xanthen-9-one, 1,3,7-trihydroxy-2,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50611921
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50611921
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5287044
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5287044
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C15H12O7/c1-20-14-6(16)3-4-8-11(14)12(18)10-9(22-8)5-7(17)15(21-2)13(10)19/h3-5,16-17,19H,1-2H
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C15H12O7/c1-20-14-6(16)3-4-8-11(14)12(18)10-9(22-8)5-7(17)15(21-2)13(10)19/h3-5,16-17,19H,1-2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-Trihydroxy-4,8-Dimethoxyxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3,7-trihydroxy-4,8-dimethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,3,7-Trihydroxy-2,8-dimethoxy-xanthen-9-one1,3,7-Trihydroxy-2,8-dimethoxyxanthone1,3,7-trihydroxy-2,8-dimethoxy-9H-xanthen-9-one9H-xanthen-9-one, 1,3,7-trihydroxy-2,8-dimethoxy-BDBM50611921CHEMBL5287044InChI=1/C15H12O7/c1-20-14-6(16)3-4-8-11(14)12(18)10-9(22-8)5-7(17)15(21-2)13(10)19/h3-5,16-17,19H,1-2H1,3,7-Trihydroxy-4,8-Dimethoxyxanthone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043601HBIN001112
Npass
NPC92564
Tcmid
1963041917
Sym Map
SMIT20110
Pub Chem
5323522
Tcmbank
TCMBANKIN043646TCMBANKIN028816
Itcmdb Generated
ITX-INGREDIENT-C7C8D50F43B9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H12O7/c1-20-14-6(16)3-4-8-11(14)12(18)10-9(22-8)5-7(17)15(21-2)13(10)19/h3-5,16-17,19H,1-2H3
Mol Wt
304.254
Smiles
COC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Mol Log P
2.0802
Version
v2
In Ch Ikey
KUNUETKBUPYSON-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/19645.mol2
Reference
5238
Num Hdonors
3
Drug Likeness
0.622
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Canonical Smiles
COC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Herb Alias Names
CHEMBL52870441,3,7-Trihydroxy-2,8-dimethoxyxanthoneBDBM506119211,3,7-Trihydroxy-2,8-dimethoxy-xanthen-9-one1,3,7-trihydroxy-2,8-dimethoxy-9H-xanthen-9-one9H-xanthen-9-one, 1,3,7-trihydroxy-2,8-dimethoxy-InChI=1/C15H12O7/c1-20-14-6(16)3-4-8-11(14)12(18)10-9(22-8)5-7(17)15(21-2)13(10)19/h3-5,16-17,19H,1-2H
Molecular Weight
304.25 g/mol
Molecular Formula
C15H12O7
Molecular Formula
C15H12O7
Num Rotatable Bonds
2