Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11065
- Core Entity Id
- 15464
- Source Entity Count
- 1
- Preferred Name
- Aphylline
- Name En
- Pubchem Id
- 118701428
- Smiles Canonical
- C1CCN2CC3CC(C2C1)C(=O)N4C3CCCC4
- Molecular Formula
- C15H24N2O
- Molecular Weight
- 248.3700
- Inchikey
- YQMWQSMYVPLYDI-SYQHCUMBSA-N
- Inchi
- InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1
- Isomeric Smiles
- C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4
- Cas Id
- Ob Score
- Mol Logp
- 1.8717
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aphylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aphylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aphylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
WU YE JIAO MU ZEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+)-Aphylline
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Aphylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
577-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
577-37-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C10752
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10752
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2767
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2767
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80332013
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80332013
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094820
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094820
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
WU YE JIAO MU ZEI(+)-Aphylline(1R,2R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one577-37-7C10752CHEBI:2767DTXSID80332013NS00094820
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016405
Tcmid
1474
Pub Chem
118701428442940
Tcmbank
TCMBANKIN047847
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1
Mol Wt
248.3699999999999
Mol Log P
1.8717
In Ch Ikey
YQMWQSMYVPLYDI-SYQHCUMBSA-N
Tcm Name2
WU YE JIAO MU ZEI
Mol2 Path
/TCM_database/2007_3d_all/01474.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.653
Num Hacceptors
2
Isomeric Smiles
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4
Canonical Smiles
C1CCN2CC3CC(C2C1)C(=O)N4C3CCCC4
Herb Alias Names
577-37-7(+)-Aphylline(1R,2R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-oneC10752CHEBI:2767DTXSID80332013NS00094820
Molecular Weight
248.36 g/mol
Molecular Formula
C15H24N2O
Num Rotatable Bonds
0