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
- 29680
- Core Entity Id
- 36173
- Source Entity Count
- 1
- Preferred Name
- Phlegmariurine a
- Name En
- Pubchem Id
- 179733
- Smiles Canonical
- CC1CC2=C3CCCN(CCCC3C(=O)C2)C(=O)C1
- Molecular Formula
- C16H23NO2
- Molecular Weight
- 261.3650
- Inchikey
- OFVBIHDTBLOLMM-RISCZKNCSA-N
- Inchi
- InChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11,14H,2-10H2,1H3/t11-,14+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2=C3CCCN(CCC[C@@H]3C(=O)C2)C(=O)C1
- Cas Id
- Ob Score
- Mol Logp
- 2.7045
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlegmariurine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phlegmariurine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phlegmariurine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,6R)-6-methyl-9-azatricyclo(7.4.3.04,13)hexadec-4(13)-ene-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6R)-6-methyl-9-azatricyclo(7.4.3.04,13)hexadec-4(13)-ene-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,11-Propano-4H-cyclopent(e)azecine-5,10(1H, 6H)-dione, 2,3,7,8,9,11-hexahydro-7-methyl-, (7R,11S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,11-Propano-4H-cyclopent(e)azecine-5,10(1H, 6H)-dione, 2,3,7,8,9,11-hexahydro-7-methyl-, (7R,11S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methyl-2,3,7,8,9,11-hexahydro-4,11-propanocyclopenta[e]azecine-5,10(1H,6H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyl-2,3,7,8,9,11-hexahydro-4,11-propanocyclopenta[e]azecine-5,10(1H,6H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
93754-82-6
Role
alias
Source
HERB_v2
Preferred
No
Name
93754-82-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10918162
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10918162
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,6R)-6-methyl-9-azatricyclo(7.4.3.04,13)hexadec-4(13)-ene-2,8-dione4,11-Propano-4H-cyclopent(e)azecine-5,10(1H, 6H)-dione, 2,3,7,8,9,11-hexahydro-7-methyl-, (7R,11S)-7-Methyl-2,3,7,8,9,11-hexahydro-4,11-propanocyclopenta[e]azecine-5,10(1H,6H)-dione93754-82-6DTXSID10918162
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039557
Tcmid
17140
Pub Chem
179733
Tcmbank
TCMBANKIN047270
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11,14H,2-10H2,1H3/t11-,14+/m1/s1
Mol Wt
261.365
Smiles
CC1CC2=C3CCCN(CCCC3C(=O)C2)C(=O)C1
Mol Log P
2.704500000000001
In Ch Ikey
OFVBIHDTBLOLMM-RISCZKNCSA-N
Mol2 Path
/TCM_database/2007_3d_all/17154.mol2
Reference
3202
Num Hdonors
0
Drug Likeness
0.629
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC2=C3CCCN(CCC[C@@H]3C(=O)C2)C(=O)C1
Canonical Smiles
CC1CC2=C3CCCN(CCCC3C(=O)C2)C(=O)C1
Herb Alias Names
93754-82-64,11-Propano-4H-cyclopent(e)azecine-5,10(1H, 6H)-dione, 2,3,7,8,9,11-hexahydro-7-methyl-, (7R,11S)-(1S,6R)-6-methyl-9-azatricyclo(7.4.3.04,13)hexadec-4(13)-ene-2,8-dione(1S,6R)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dioneDTXSID109181627-Methyl-2,3,7,8,9,11-hexahydro-4,11-propanocyclopenta[e]azecine-5,10(1H,6H)-dione
Molecular Weight
261.36 g/mol
Molecular Formula
C16H23NO2
Molecular Formula
C16H23NO2
Num Rotatable Bonds
0