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: 3Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5653
- Core Entity Id
- 9472
- Source Entity Count
- 1
- Preferred Name
- 4,5-dioxodehydro asimilobine
- Name En
- Pubchem Id
- 10108434
- Smiles Canonical
- COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O
- Molecular Formula
- C17H11NO4
- Molecular Weight
- 293.2780
- Inchikey
- FPIKZASYTJSPJN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21)
- Isomeric Smiles
- COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8420
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,5-Dioxodehydroasimilobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,5-dioxodehydro asimilobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,5-dioxodehydro asimilobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,5-dioxodehydro asimilobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5-Dioxodehydroasimilobine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dioxodehydroasimilobine
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dioxodehydroasimilobine
Role
alias
Source
TCMBank
Preferred
No
Name
82644-81-3
Role
alias
Source
HERB_v2
Preferred
No
Name
82644-81-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734294
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734294
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL390369
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL390369
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49670
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49670
Role
alias
Source
HERB_v2
Preferred
No
Name
NORARISTOLODIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
NORARISTOLODIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cepharadione b; o2,n-di-de-me
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cepharadione b; o2,n-di-de-me
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
4,5-Dioxodehydroasimilobine82644-81-3AKOS040734294CHEMBL390369DA-49670NORARISTOLODIONECepharadione b; o2,n-di-de-me
Cross References
Trusted external identifiers retained for this final record.
Cas
82644-81-3
Herb
HBIN010036HBIN020119
Npass
NPC298449
Tcmid
410856465
Tcm Id
5815
Pub Chem
10108434
Tcmbank
TCMBANKIN030410TCMBANKIN021047
Etcm Ingredient
4,5-Dioxodehydroasimilobine
Itcmdb Generated
ITX-INGREDIENT-4FBEEA3FC799
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21)
Mol Wt
293.278
Smiles
COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O
Mol Log P
2.842000000000002
In Ch Ikey
FPIKZASYTJSPJN-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.534
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O
Canonical Smiles
COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O
Herb Alias Names
4,5-Dioxodehydroasimilobine82644-81-3NORARISTOLODIONECHEMBL390369AKOS040734294DA-49670
Molecular Weight
293.070
Molecular Weight
293.27 g/mol
Molecular Formula
C17H11NO4
Molecular Formula
C17H11NO4
Molecular Formula
C17H11NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.738
Quantitative Estimate Of Drug Likeness（Qed）
0.534