Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1611
- Core Entity Id
- 4980
- Source Entity Count
- 1
- Preferred Name
- 2-anilino-1,4-naphthoquinone
- Name En
- Pubchem Id
- 81124
- Smiles Canonical
- C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O
- Molecular Formula
- C16H11NO2
- Molecular Weight
- 249.2690
- Inchikey
- OPECBHGHSFBITB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H
- Isomeric Smiles
- C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O
- Cas Id
- Ob Score
- Mol Logp
- 3.0616
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Anilino-1, 4-Naphthoquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Anilino-1, 4-Naphthoquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-anilino-1, 4-naphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-anilino-1,4-naphthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-anilino-1,4-naphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(phenylamino)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(phenylamino)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Anilinonaphthoquinone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Anilinonaphthoquinone #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-anilinonaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-anilinonaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6628-97-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6628-97-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6674
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6674
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001048869
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001048869
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC59789
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC59789
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000387072
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000387072
Role
alias
Source
itcmdb_public
Preferred
No
Name
cid_81124
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_81124
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Anilino-1, 4-Naphthoquinone2-(phenylamino)naphthalene-1,4-dione2-Anilinonaphthoquinone #2-anilinonaphthalene-1,4-dione6628-97-3CCRIS 6674MLS001048869NSC59789SMR000387072cid_81124
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005326
Npass
NPC192533
Tcmid
40660
Sym Map
SMIT20606
Pub Chem
81124
Tcmbank
TCMBANKIN024463
Itcmdb Generated
ITX-INGREDIENT-B6C3BF6C709B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H
Mol Wt
249.269
Smiles
C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O
Mol Log P
3.0616
Version
v2
In Ch Ikey
OPECBHGHSFBITB-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.889
Num Hacceptors
3
Isomeric Smiles
C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O
Canonical Smiles
C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O
Herb Alias Names
6628-97-32-(phenylamino)naphthalene-1,4-dione2-anilinonaphthalene-1,4-dioneMLS001048869SMR000387072CCRIS 6674NSC597892-Anilinonaphthoquinone #cid_81124
Molecular Weight
249.26 g/mol
Molecular Formula
C16H11NO2
Molecular Formula
C16H11NO2
Num Rotatable Bonds
2