Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11316
- Core Entity Id
- 15744
- Source Entity Count
- 1
- Preferred Name
- Arenarine a
- Name En
- Pubchem Id
- 183645
- Smiles Canonical
- COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Molecular Formula
- C14H12N2O2
- Molecular Weight
- 240.2620
- Inchikey
- KGXNMZDNPKYEHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3
- Isomeric Smiles
- COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Cas Id
- Ob Score
- Mol Logp
- 2.5452
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arenarine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arenarine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arenarine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
arenarine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
123520-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
123520-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-347194
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-347194
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID7076523
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7076523
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00154032
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00154032
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
123520-94-52-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanoneDB-347194DTXCID7076523DTXSID00154032
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016703
Npass
NPC253601
Tcmid
1659
Pub Chem
183645
Tcmbank
TCMBANKIN042898
Etcm Ingredient
arenarine A
Itcmdb Generated
ITX-INGREDIENT-7E45AE6E1163
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3
Mol Wt
240.262
Smiles
COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Mol Log P
2.5452
In Ch Ikey
KGXNMZDNPKYEHN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01659.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.716
Num Hacceptors
3
Isomeric Smiles
COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Canonical Smiles
COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Herb Alias Names
123520-94-52-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)ethanoneDTXSID001540322-Methoxy-1-(9h-pyrido[3,4-b]indol-1-yl)-ethanoneDTXCID7076523DB-347194
Molecular Weight
240.090
Molecular Weight
240.26 g/mol
Molecular Formula
C14H12N2O2
Molecular Formula
C14H12N2O2
Molecular Formula
C14H12N2O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.743
Quantitative Estimate Of Drug Likeness（Qed）
0.716