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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7334
- Core Entity Id
- 11333
- Source Entity Count
- 1
- Preferred Name
- 6,7,8-trimethoxy-2h-1-benzopyran-2-one
- Name En
- Pubchem Id
- 5412904
- Smiles Canonical
- CC1=CC2=CC(=C(C(=C2C(=O)O1)O)OC)OC
- Molecular Formula
- C12H12O5
- Molecular Weight
- 236.2230
- Inchikey
- XSCMXPPEMQECFJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h4-5,13H,1-3H3
- Isomeric Smiles
- CC1=CC2=CC(=C(C(=C2C(=O)O1)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8242
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7,8-Trimethoxy-2H-1-benzopyran-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,7,8-Trimethoxy-2H-1-benzopyran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7,8-trimethoxy-2h-1-benzopyran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7,8-trimethoxy-2h-1-benzopyran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南菟丝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN TU SI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Dodder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1H-2-Benzopyran-1-one, 8-hydroxy-6,7-dimethoxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-2-Benzopyran-1-one, 8-hydroxy-6,7-dimethoxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
24350-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
24350-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-methylreticulol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-methylreticulol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-3-methyl-1H-isochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-3-methyl-1H-isochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-3-methylisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-3-methylisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-3-methylisocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-3-methylisocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
AP-065/41884045
Role
alias
Source
itcmdb_public
Preferred
No
Name
AP-065/41884045
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:199100
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:199100
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20419938
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20419938
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南菟丝子YUN NAN TU SI ZIYunnan Dodder1H-2-Benzopyran-1-one, 8-hydroxy-6,7-dimethoxy-3-methyl-24350-93-46-O-methylreticulol8-hydroxy-6,7-dimethoxy-3-methyl-1H-isochromen-1-one8-hydroxy-6,7-dimethoxy-3-methylisochromen-1-one8-hydroxy-6,7-dimethoxy-3-methylisocoumarinAP-065/41884045CHEBI:199100DTXSID20419938
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012049
Tcmid
21877
Pub Chem
5412904
Tcmbank
TCMBANKIN038353
Etcm Ingredient
6,7,8-Trimethoxy-2H-1-benzopyran-2-one
Itcmdb Generated
ITX-INGREDIENT-CB5C3818DD10
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H12O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h4-5,13H,1-3H3
Mol Wt
236.223
Mol Log P
1.82422
In Ch Ikey
XSCMXPPEMQECFJ-UHFFFAOYSA-N
Tcm Name
云南菟丝子
Tcm Name2
YUN NAN TU SI ZI
Mol2 Path
/TCM_database/2007_3d_all/21893.mol2
Reference
4155
Num Hdonors
1
Tcm Name En
Yunnan Dodder
Drug Likeness
0.861
Num Hacceptors
5
Isomeric Smiles
CC1=CC2=CC(=C(C(=C2C(=O)O1)O)OC)OC
Canonical Smiles
CC1=CC2=CC(=C(C(=C2C(=O)O1)O)OC)OC
Herb Alias Names
6-O-methylreticulol24350-93-48-hydroxy-6,7-dimethoxy-3-methylisochromen-1-one1H-2-Benzopyran-1-one, 8-hydroxy-6,7-dimethoxy-3-methyl-DTXSID20419938CHEBI:1991008-hydroxy-6,7-dimethoxy-3-methylisocoumarinAP-065/418840458-hydroxy-6,7-dimethoxy-3-methyl-1H-isochromen-1-one
Molecular Weight
236.070
Molecular Formula
C12H12O5
Molecular Formula
C12H12O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.761