Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 3Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22323
- Core Entity Id
- 27996
- Source Entity Count
- 1
- Preferred Name
- Isn
- Name En
- Pubchem Id
- 15074
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C(=O)N2
- Molecular Formula
- C6H6N2O
- Molecular Weight
- 122.1270
- Inchikey
- VFQXVTODMYMSMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
- Isomeric Smiles
- C1=CN=CC=C1C(=O)N
- Cas Id
- 84788-92-1
- Ob Score
- 34.4500
- Mol Logp
- 0.1805
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ISN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isn
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isn
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isn
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
114618_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
1186480-61-4
Role
alias
Source
TCMBank
Preferred
No
Name
1453-82-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1453-82-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1H-benzo[d]azoline-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Diketoindoline
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dioxo-2,3-dihydroindole
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dioxoindoline
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Indolinedione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Ketoindoline
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydro-1H-indol-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydro-1H-indole-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydroindole-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2H-indole-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-2H-indol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Indolinedione
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-indolone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Carbamoylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carbamoylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-PYRIDINECARBOXAMIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-PYRIDINECARBOXAMIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-21-10-00221 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5815-00-9
Role
alias
Source
TCMBank
Preferred
No
Name
58240_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
82X95S7M06
Role
alias
Source
TCMBank
Preferred
No
Name
84788-92-1
Role
alias
Source
TCMBank
Preferred
No
Name
91-56-5
Role
alias
Source
TCMBank
Preferred
No
Name
A843979
Role
alias
Source
TCMBank
Preferred
No
Name
AB1002676
Role
alias
Source
TCMBank
Preferred
No
Name
AC-10666
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1NWG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6GQJ
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209rce
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03111
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS020002
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-33433
Role
alias
Source
TCMBank
Preferred
No
Name
AK-29599
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119125
Role
alias
Source
TCMBank
Preferred
No
Name
AM20050218
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24214
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-39708
Role
alias
Source
TCMBank
Preferred
No
Name
AS-10908
Role
alias
Source
TCMBank
Preferred
No
Name
AZ0001-0080
Role
alias
Source
TCMBank
Preferred
No
Name
BBL002302
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2184
Role
alias
Source
TCMBank
Preferred
No
Name
BC679623
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM11022
Role
alias
Source
TCMBank
Preferred
No
Name
BG00600517
Role
alias
Source
TCMBank
Preferred
No
Name
BG01498796
Role
alias
Source
TCMBank
Preferred
No
Name
BR-29599
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0383659
Role
alias
Source
TCMBank
Preferred
No
Name
C11129
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-91-56-5
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27539
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL326294
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-32724
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-32725
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W020128
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3I7031
Role
alias
Source
TCMBank
Preferred
No
Name
D03NEO
Role
alias
Source
TCMBank
Preferred
No
Name
D0SP2O
Role
alias
Source
TCMBank
Preferred
No
Name
DB-061345
Role
alias
Source
TCMBank
Preferred
No
Name
DB02095
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_18694
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_38694
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_79385
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3038694
Role
alias
Source
TCMBank
Preferred
No
Name
EBD271
Role
alias
Source
TCMBank
Preferred
No
Name
EC 202-077-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-077-8
Role
alias
Source
TCMBank
Preferred
No
Name
F9995-1662
Role
alias
Source
TCMBank
Preferred
No
Name
FC0204
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0627212
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0728767
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2267D18
Role
alias
Source
TCMBank
Preferred
No
Name
I-7800
Role
alias
Source
TCMBank
Preferred
No
Name
I-7801
Role
alias
Source
TCMBank
Preferred
No
Name
I0080
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
Indole-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Indoline-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Isatic acid lactam
Role
alias
Source
TCMBank
Preferred
No
Name
Isatin
Role
alias
Source
TCMBank
Preferred
No
Name
Isatin (Compound 1)
Role
alias
Source
TCMBank
Preferred
No
Name
Isatin, 98% 100g
Role
alias
Source
TCMBank
Preferred
No
Name
Isatin, for spectrophotometric det. of proline and thiophene, >=99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Isatin, p.a.
Role
alias
Source
TCMBank
Preferred
No
Name
Isatin, technical grade
Role
alias
Source
TCMBank
Preferred
No
Name
Isatine
Role
alias
Source
TCMBank
Preferred
No
Name
Isatinic acid anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
Isonicotinamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Isonicotinamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isonicotineamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Isonicotineamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isonicotinic acid amide
Role
alias
Source
HERB_v2
Preferred
No
Name
Isonicotinic acid amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isotin
Role
alias
Source
TCMBank
Preferred
No
Name
JXDYKVIHCLTXOP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KB-236288
Role
alias
Source
TCMBank
Preferred
No
Name
KB-52682
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000DIU
Role
alias
Source
TCMBank
Preferred
No
Name
KSC487A3D
Role
alias
Source
TCMBank
Preferred
No
Name
LS-83004
Role
alias
Source
TCMBank
Preferred
No
Name
LS21014
Role
alias
Source
TCMBank
Preferred
No
Name
M-6110
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2273580482
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00005718
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066355
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-871-222
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00246983-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260422-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC9262
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudoisatin
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem13609
Role
alias
Source
TCMBank
Preferred
No
Name
Pyridine-4-carboxylic acid amide
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyridine-4-carboxylic acid amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
RP17346
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-028840
Role
alias
Source
TCMBank
Preferred
No
Name
S00335a
Role
alias
Source
TCMBank
Preferred
No
Name
S10-0023
Role
alias
Source
TCMBank
Preferred
No
Name
SBB009100
Role
alias
Source
TCMBank
Preferred
No
Name
SC-18090
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL34016
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471835
Role
alias
Source
TCMBank
Preferred
No
Name
ST2413137
Role
alias
Source
TCMBank
Preferred
No
Name
ST50213409
Role
alias
Source
TCMBank
Preferred
No
Name
STK387523
Role
alias
Source
TCMBank
Preferred
No
Name
TR-028840
Role
alias
Source
TCMBank
Preferred
No
Name
TRA-0176250
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202876
Role
alias
Source
TCMBank
Preferred
No
Name
Tribulin
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-82X95S7M06
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BMVVJ
Role
alias
Source
TCMBank
Preferred
No
Name
Z57127903
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01532171
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2047514
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Pyridinecarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Pyridinecarboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxy-3-indolone
Role
alias
Source
TCMBank
Preferred
No
Name
isoniacinamide
Role
alias
Source
HERB_v2
Preferred
No
Name
isoniacinamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Aminobenzoylformic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
pyridine-4-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
pyridine-4-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
s4717
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
114618_ALDRICH1186480-61-41453-82-31H-Indole-2,3-dione1H-benzo[d]azoline-2,3-dione2,3-Diketoindoline2,3-Dioxo-2,3-dihydroindole2,3-Dioxoindoline2,3-Indolinedione2,3-Ketoindoline2,3-dihydro-1H-indol-2,3-dione2,3-dihydro-1H-indole-2,3-dione2,3-dihydroindole-2,3-dione2H-indole-2,3-dione3-Hydroxy-2H-indol-2-one3-Indolinedione3-hydroxy-2-indolone4-Carbamoylpyridine4-PYRIDINECARBOXAMIDE5-21-10-00221 (Beilstein Handbook Reference)5815-00-958240_FLUKA82X95S7M0684788-92-191-56-5A843979AB1002676AC-10666AC1L1NWGAC1Q6GQJACMC-209rceAI3-03111AIDS020002AJ-33433AK-29599AKOS000119125AM20050218AN-24214ANW-39708AS-10908AZ0001-0080BBL002302BB_NC-2184BC679623BDBM11022BG00600517BG01498796BR-29599BRN 0383659C11129CAS-91-56-5CHEBI:27539CHEMBL326294CJ-32724CJ-32725CS-W020128CTK3I7031D03NEOD0SP2ODB-061345DB02095DSSTox_CID_18694DSSTox_GSID_38694DSSTox_RID_79385DTXSID3038694EBD271EC 202-077-8EINECS 202-077-8F9995-1662FC0204FT-0627212FT-0728767HMS2267D18I-7800I-7801I0080InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11Indole-2,3-dioneIndoline-2,3-dioneIsatic acid lactamIsatinIsatin (Compound 1)Isatin, 98% 100gIsatin, for spectrophotometric det. of proline and thiophene, >=99.0%Isatin, p.a.Isatin, technical gradeIsatineIsatinic acid anhydrideIsonicotinamideIsonicotineamideIsonicotinic acid amideIsotinJXDYKVIHCLTXOP-UHFFFAOYSA-NKB-236288KB-52682KS-00000DIUKSC487A3DLS-83004LS21014M-6110MCULE-2273580482MFCD00005718MLS001066355MolPort-000-871-222NCGC00246983-01NCGC00260422-01NSC9262PseudoisatinPubChem13609Pyridine-4-carboxylic acid amideRP17346RTR-028840S00335aS10-0023SBB009100SC-18090SCHEMBL34016SMR000471835ST2413137ST50213409STK387523TR-028840TRA-0176250Tox21_202876TribulinUNII-82X95S7M06WLN: T56 BMVVJZ57127903ZINC01532171ZINC2047514gamma-Pyridinecarboxamidehydroxy-3-indoloneisoniacinamideo-Aminobenzoylformic anhydridepyridine-4-carboxamides4717
Cross References
Trusted external identifiers retained for this final record.
Cas
84788-92-1
Hit
C0146
Herb
HBIN030361HBIN030370
Npass
NPC254698
Tcmid
11187
Tcmsp
MOL001785
Sym Map
SMIT04146SMIT15968
Pub Chem
150747054
Tcmbank
TCMBANKIN058380
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
Mol Wt
122.127
Cas Id
84788-92-1
Smiles
C1=CC=C2C(=C1)C(=O)C(=O)N2
Mol Log P
0.1805
Version
v1,v2
In Ch Ikey
VFQXVTODMYMSMJ-UHFFFAOYSA-N
Ob Score
34.4534.45006134.45006138
Suppress
0
Num Hdonors
1
Drug Likeness
0.577
Num Hacceptors
2
Isomeric Smiles
C1=CN=CC=C1C(=O)N
Molecule Weight
147.14
Canonical Smiles
C1=CN=CC=C1C(=O)N
Herb Alias Names
Isonicotinamide1453-82-3pyridine-4-carboxamide4-PYRIDINECARBOXAMIDE4-CarbamoylpyridineIsonicotinic acid amideIsonicotineamidePyridine-4-carboxylic acid amideisoniacinamidegamma-Pyridinecarboxamide
Molecular Weight
147.13
Molecular Formula
C8H5NO2
Molecular Formula
C6H6N2O
Num Rotatable Bonds
1