Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11617
- Core Entity Id
- 16082
- Source Entity Count
- 1
- Preferred Name
- Atalafoline
- Name En
- Pubchem Id
- 5487955
- Smiles Canonical
- CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O
- Molecular Formula
- C17H17NO6
- Molecular Weight
- 331.3240
- Inchikey
- SMZNQRJKSRSJJH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H17NO6/c1-18-9-7-10(19)16(23-3)15(21)12(9)14(20)8-5-6-11(22-2)17(24-4)13(8)18/h5-7,19,21H,1-4H3
- Isomeric Smiles
- CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1287
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atalafoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atalafoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atalafoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atalafoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
107259-49-4
Role
alias
Source
HERB_v2
Preferred
No
Name
107259-49-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(10H)-Acridinone, 1,3-dihydroxy-2,5,6-trimethoxy-10-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(10H)-Acridinone, 1,3-dihydroxy-2,5,6-trimethoxy-10-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763252
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763252
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00147984
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00147984
Role
alias
Source
HERB_v2
Preferred
No
Name
F92806
Role
alias
Source
HERB_v2
Preferred
No
Name
F92806
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one107259-49-49(10H)-Acridinone, 1,3-dihydroxy-2,5,6-trimethoxy-10-methyl-AKOS040763252DTXSID00147984F92806N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017263
Npass
NPC92353
Tcmid
1953
Pub Chem
5487955
Tcmbank
TCMBANKIN040238
Etcm Ingredient
Atalafoline
Itcmdb Generated
ITX-INGREDIENT-A7F1F376451F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H17NO6/c1-18-9-7-10(19)16(23-3)15(21)12(9)14(20)8-5-6-11(22-2)17(24-4)13(8)18/h5-7,19,21H,1-4H3
Mol Wt
331.324
Smiles
CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O
Mol Log P
2.1287
In Ch Ikey
SMZNQRJKSRSJJH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01953.mol2
Reference
63
Num Hdonors
2
Drug Likeness
0.715
Num Hacceptors
7
Isomeric Smiles
CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O
Canonical Smiles
CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O
Herb Alias Names
107259-49-41,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-oneN-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-oneDTXSID001479849(10H)-Acridinone, 1,3-dihydroxy-2,5,6-trimethoxy-10-methyl-AKOS040763252F92806
Molecular Weight
331.110
Molecular Weight
331.32 g/mol
Molecular Formula
C17H17NO6
Molecular Formula
C17H17NO6
Molecular Formula
C17H17NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.445
Quantitative Estimate Of Drug Likeness（Qed）
0.715