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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10879
- Core Entity Id
- 15256
- Source Entity Count
- 1
- Preferred Name
- Anisotine
- Name En
- Pubchem Id
- 442884
- Smiles Canonical
- CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
- Molecular Formula
- C20H19N3O3
- Molecular Weight
- 349.3900
- Inchikey
- FZKRWTVMKFSFSG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3
- Isomeric Smiles
- CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7604
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anisotine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anisotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anisotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16688-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
16688-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DKT
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DKT
Role
alias
Source
HERB_v2
Preferred
No
Name
C10639
Role
alias
Source
HERB_v2
Preferred
No
Name
C10639
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2738
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2738
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331991
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331991
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-(methylamino)-5-((3R)-9-oxo-1H,2H,3H,9H-pyrrolo(2,1-b)quinazolin-3-yl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-(methylamino)-5-((3R)-9-oxo-1H,2H,3H,9H-pyrrolo(2,1-b)quinazolin-3-yl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo(2,1-b)quinazolin-3-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16688-19-0AC1L9DKTC10639CHEBI:2738DTXSID90331991Methyl 2-(methylamino)-5-((3R)-9-oxo-1H,2H,3H,9H-pyrrolo(2,1-b)quinazolin-3-yl)benzoic acidmethyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo(2,1-b)quinazolin-3-yl)benzoatemethyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016195
Npass
NPC238127
Tcmid
1291
Pub Chem
442884
Tcmbank
TCMBANKIN010850
Etcm Ingredient
Anisotine
Itcmdb Generated
ITX-INGREDIENT-D9495E40ED34
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3
Mol Wt
349.3900000000001
Smiles
CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
Mol Log P
2.760400000000001
In Ch Ikey
FZKRWTVMKFSFSG-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.736
Num Hacceptors
6
Isomeric Smiles
CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
Canonical Smiles
CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
Herb Alias Names
16688-19-0methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoateDTXSID90331991C10639AC1L9DKTmethyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo(2,1-b)quinazolin-3-yl)benzoateMethyl 2-(methylamino)-5-((3R)-9-oxo-1H,2H,3H,9H-pyrrolo(2,1-b)quinazolin-3-yl)benzoic acidMethyl 2-(methylamino)-5-[(3R)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl]benzoic acidCHEBI:2738
Molecular Weight
349.140
Molecular Weight
349.4 g/mol
Molecular Formula
C20H19N3O3
Molecular Formula
C20H19N3O3
Molecular Formula
C20H19N3O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.736