Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 11Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30137
- Core Entity Id
- 36683
- Source Entity Count
- 1
- Preferred Name
- Pit
- Name En
- Pubchem Id
- 124333
- Smiles Canonical
- CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3
- Molecular Formula
- C20H16N2O5S
- Molecular Weight
- 396.4240
- Inchikey
- MMPTYEXNPWSTOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8N2O2.C7H8O3S/c16-13-9-5-1-2-7-11(9)15(17)12(13)10-6-3-4-8-14-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)
- Isomeric Smiles
- CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3
- Cas Id
- 4339-71-3
- Ob Score
- 72.2900
- Mol Logp
- 3.1507
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pit
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pit
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pit
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-oxido-2-pyridin-2-ylindol-1-ium-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-oxido-2-pyridin-2-ylindol-1-ium-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Pyridylisatogen tosylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Pyridylisatogen tosylate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-pyridinyl)-(3h)-indol-3-one-1-oxide 4-methylbenzenesulfonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-pyridinyl)-(3h)-indol-3-one-1-oxide 4-methylbenzenesulfonate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylbenzenesulfonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methylbenzenesulfonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
56583-49-4
Role
alias
Source
HERB_v2
Preferred
No
Name
56583-49-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1364808
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1364808
Role
alias
Source
HERB_v2
Preferred
No
Name
GTPL1729
Role
alias
Source
itcmdb_public
Preferred
No
Name
GTPL1729
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3268O03
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3268O03
Role
alias
Source
HERB_v2
Preferred
No
Name
Tocris-1682
Role
alias
Source
HERB_v2
Preferred
No
Name
Tocris-1682
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-oxido-2-pyridin-2-ylindol-1-ium-3-one2,2'-Pyridylisatogen tosylate2-(2-pyridinyl)-(3h)-indol-3-one-1-oxide 4-methylbenzenesulfonate4-methylbenzenesulfonic acid56583-49-4CHEMBL1364808GTPL1729HMS3268O03Tocris-1682
Cross References
Trusted external identifiers retained for this final record.
Cas
4339-71-3
Hit
C0308
Herb
HBIN040152
Npass
NPC34864
Tcmid
17264
Tcmsp
MOL002284
Sym Map
SMIT04557
Tcm Id
9942
Pub Chem
124333
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H8N2O2.C7H8O3S/c16-13-9-5-1-2-7-11(9)15(17)12(13)10-6-3-4-8-14-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)
Mol Wt
396.4240000000001
Cas Id
4339-71-3
Mol Log P
3.150720000000002
Version
v1,v2
In Ch Ikey
MMPTYEXNPWSTOR-UHFFFAOYSA-N
Ob Score
72.2972.2902955
Suppress
0
Num Hdonors
1
Drug Likeness
0.405
Num Hacceptors
5
Isomeric Smiles
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3
Molecule Weight
244.26
Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3
Herb Alias Names
56583-49-42,2'-Pyridylisatogen tosylate2-(2-pyridinyl)-(3h)-indol-3-one-1-oxide 4-methylbenzenesulfonate4-methylbenzenesulfonic acid1-oxido-2-pyridin-2-ylindol-1-ium-3-one4-methylbenzenesulfonic acid1-oxido-2-pyridin-2-ylindol-1-ium-3-oneTocris-1682GTPL1729CHEMBL1364808HMS3268O03
Molecular Formula
C20H16N2O5S
Num Rotatable Bonds
2