Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 1Ingredient: 1Meta-analysis: 6Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27747
- Core Entity Id
- 34023
- Source Entity Count
- 1
- Preferred Name
- N-methylphylline
- Name En
- Pubchem Id
- 9433
- Smiles Canonical
- CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
- Molecular Formula
- C16H24N10O4
- Molecular Weight
- 420.4340
- Inchikey
- FQPFAHBPWDRTLU-UHFFFAOYSA-N
- Inchi
- InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
- Isomeric Smiles
- CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
- Cas Id
- Ob Score
- Mol Logp
- -3.1756
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-methylphylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-methylphylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methylphylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
317-34-0
Role
alias
Source
HERB_v2
Preferred
No
Name
317-34-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cardophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cardophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linampheta
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linampheta
Role
alias
Source
HERB_v2
Preferred
No
Name
Phyllocontin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phyllocontin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Somophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Somophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Syntophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Syntophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Theophyllamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Theophyllamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theophylline ethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Theophylline ethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
aminophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
aminophylline
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
317-34-0AminophyllinCardophyllinLinamphetaPhyllocontinSomophyllinSyntophyllinTheophyllamineTheophylline ethylenediamineaminophylline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037115
Npass
NPC111788
Tcmid
35980
Pub Chem
9433
Tcmbank
TCMBANKIN007178
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
Mol Wt
420.4340000000002
Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
Mol Log P
-3.175599999999998
In Ch Ikey
FQPFAHBPWDRTLU-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.247
Num Hacceptors
12
Isomeric Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
Herb Alias Names
aminophylline317-34-0AminophyllinCardophyllinLinamphetaPhyllocontinSyntophyllinTheophyllamineSomophyllinTheophylline ethylenediamine
Molecular Formula
C16H24N10O4
Molecular Formula
C16H24N10O4
Num Rotatable Bonds
1