Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36309
- Core Entity Id
- 43551
- Source Entity Count
- 1
- Preferred Name
- Vasicoline
- Name En
- Pubchem Id
- 626005
- Smiles Canonical
- CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3
- Molecular Formula
- C19H21N3
- Molecular Weight
- 291.3980
- Inchikey
- SAEPCOKFKLLTED-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H21N3/c1-21(2)18-10-6-4-8-15(18)16-11-12-22-13-14-7-3-5-9-17(14)20-19(16)22/h3-10,16H,11-13H2,1-2H3
- Isomeric Smiles
- CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3
- Cas Id
- Ob Score
- Mol Logp
- 3.7857
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vasicoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vasicoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vasicoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vasicoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
33903-13-8
Role
alias
Source
HERB_v2
Preferred
No
Name
33903-13-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601318440
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601318440
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrrolo[2,1-b]quinazoline, benzenamine deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrrolo[2,1-b]quinazoline, benzenamine deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
Vasicolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vasicolin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
33903-13-8Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-yl)-Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)-DTXSID601318440N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)anilinePyrrolo[2,1-b]quinazoline, benzenamine deriv.Vasicolin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047760
Npass
NPC6374
Tcmid
22335
Pub Chem
626005
Tcmbank
TCMBANKIN032476
Etcm Ingredient
Vasicoline
Itcmdb Generated
ITX-INGREDIENT-2FBC77C0B386
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H21N3/c1-21(2)18-10-6-4-8-15(18)16-11-12-22-13-14-7-3-5-9-17(14)20-19(16)22/h3-10,16H,11-13H2,1-2H3
Mol Wt
291.398
Smiles
CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3
Mol Log P
3.785700000000003
In Ch Ikey
SAEPCOKFKLLTED-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.838
Num Hacceptors
3
Isomeric Smiles
CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3
Canonical Smiles
CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3
Herb Alias Names
VasicolinBenzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)-33903-13-8N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)anilinePyrrolo[2,1-b]quinazoline, benzenamine deriv.Pyrrolo(2,1-b)quinazoline, benzenamine deriv.Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-yl)-DTXSID601318440N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline #
Molecular Weight
291.170
Molecular Weight
291.4 g/mol
Molecular Formula
C19H21N3
Molecular Formula
C19H21N3
Molecular Formula
C19H21N3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.377
Quantitative Estimate Of Drug Likeness（Qed）
0.838