Relationship Network
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39523
- Core Entity Id
- 74385
- Source Entity Count
- 1
- Preferred Name
- 1-hydroxy-2,3,5-trimethoxyxanthone
- Name En
- Pubchem Id
- 21159081
- Smiles Canonical
- COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2)O)OC)OC
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- FFVKXGZKJBHJMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3
- Isomeric Smiles
- COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC
- Cas Id
- 22804-49-5
- Ob Score
- 101.0620
- Mol Logp
- 2.6776
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Hydroxy-2,3,5-Trimethoxy-Xanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-hydroxy-2, 3, 5-trimethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-hydroxy-2,3,5-trimethoxy-xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-hydroxy-2,3,5-trimethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-hydroxy-2,3,5-trimethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Htmx
Role
alias
Source
TCMBank
Preferred
No
Name
1-Htmx
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Htmx
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2,3,5-trimethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2,3,5-trimethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2,3,5-trimethoxyxanthene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2,3,5-trimethoxyxanthene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hydroxy-2,3,5-trimethoxyxanthene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2,3,5-trimethoxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-2,3,5-trimethoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-2,3,5-trimethoxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-2,3,5-trimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-2,3,5-trimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
22804-49-5
Role
alias
Source
TCMBank
Preferred
No
Name
22804-49-5
Role
alias
Source
HERB_v2
Preferred
No
Name
22804-49-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1-hydroxy-2,3,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1-hydroxy-2,3,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1-hydroxy-2,3,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18240045
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18240045
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tovopyrifolin C 3,5-di-O-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Tovopyrifolin C 3,5-di-O-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthone, 1-hydroxy-2,3,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthone, 1-hydroxy-2,3,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthone, 1-hydroxy-2,3,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-2,3,5-Trimethoxy-Xanthone1-hydroxy-2, 3, 5-trimethoxyxanthone1-Htmx1-Hydroxy-2,3,5-trimethoxy-9H-xanthen-9-one1-Hydroxy-2,3,5-trimethoxyxanthene1-hydroxy-2,3,5-trimethoxy-9-xanthenone1-hydroxy-2,3,5-trimethoxyxanthen-9-one22804-49-59H-Xanthen-9-one, 1-hydroxy-2,3,5-trimethoxy-SCHEMBL18240045Tovopyrifolin C 3,5-di-O-methyl etherXanthone, 1-hydroxy-2,3,5-trimethoxy-
Cross References
Trusted external identifiers retained for this final record.
Cas
22804-49-5
Herb
HBIN002614
Tcmid
1080125062
Tcmsp
MOL007963
Sym Map
SMIT09304
Tcm Id
9185
Pub Chem
211590815318372
Tcmbank
TCMBANKIN033428
Etcm Ingredient
1-hydroxy-2,3,5-trimethoxy-xanthone
Itcmdb Generated
ITX-INGREDIENT-7472A101C796
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3
Mol Wt
302.282
Cas Id
22804-49-5
Smiles
COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2)O)OC)OC
Mol Log P
2.677600000000001
Version
v1
In Ch Ikey
FFVKXGZKJBHJMS-UHFFFAOYSA-N
Ob Score
101.062101.062491101.0624913
Suppress
0
Num Hdonors
1
Drug Likeness
0.749
Num Hacceptors
6
Isomeric Smiles
COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC
Molecule Weight
302.3
Canonical Smiles
COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC
Herb Alias Names
22804-49-51-hydroxy-2,3,5-trimethoxyxanthen-9-one1-Hydroxy-2,3,5-trimethoxyxanthene9H-Xanthen-9-one, 1-hydroxy-2,3,5-trimethoxy-1-Hydroxy-2,3,5-trimethoxy-9H-xanthen-9-oneTovopyrifolin C 3,5-di-O-methyl ether1-HtmxXanthone, 1-hydroxy-2,3,5-trimethoxy-1-Hydroxy-2,3,5-trimethoxy-9H-xanthen-9-oneSCHEMBL18240045
Molecular Weight
302.080
Molecular Weight
302.28
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.059
Quantitative Estimate Of Drug Likeness（Qed）
0.749