Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11329
- Core Entity Id
- 15760
- Source Entity Count
- 1
- Preferred Name
- Argentine
- Name En
- Pubchem Id
- 442941
- Smiles Canonical
- C1C2CN(CC1C3=CC=CC(=O)N3C2)C(=O)N4CC5CC(C4)C6=CC=CC(=O)N6C5
- Molecular Formula
- C23H26N4O3
- Molecular Weight
- 406.4860
- Inchikey
- AILDTIZEPVHXBF-XSLAGTTESA-N
- Inchi
- InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1
- Isomeric Smiles
- C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5
- Cas Id
- Ob Score
- Mol Logp
- 1.6684
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Argentine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Argentine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Argentine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
argentine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,9R)-11-((1S,9R)-6-oxo-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-diene-11-carbonyl)-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,9R)-11-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 3,3'-carbonylbis(1,2,3,4,5,6-hexahydro-, (1R-(1alpha,3(1'R*,5'S*),5alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 3,3'-carbonylbis(1,2,3,4,5,6-hexahydro-, (1R-(1alpha,3(1'R*,5'S*),5alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
37551-61-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
37551-61-4
Role
alias
Source
HERB_v2
Preferred
No
Name
ARGENTINE, UNSPECIFIED
Role
alias
Source
HERB_v2
Preferred
No
Name
ARGENTINE, UNSPECIFIED
Role
alias
Source
itcmdb_public
Preferred
No
Name
B1430 [LANGUAL]
Role
alias
Source
itcmdb_public
Preferred
No
Name
B1430 [LANGUAL]
Role
alias
Source
HERB_v2
Preferred
No
Name
B1924 [LANGUAL]
Role
alias
Source
itcmdb_public
Preferred
No
Name
B1924 [LANGUAL]
Role
alias
Source
HERB_v2
Preferred
No
Name
C10753
Role
alias
Source
HERB_v2
Preferred
No
Name
C10753
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90190984
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90190984
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,9R)-11-((1S,9R)-6-oxo-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-diene-11-carbonyl)-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-dien-6-one(1S,9R)-11-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 3,3'-carbonylbis(1,2,3,4,5,6-hexahydro-, (1R-(1alpha,3(1'R*,5'S*),5alpha))-37551-61-4ARGENTINE, UNSPECIFIEDB1430 [LANGUAL]B1924 [LANGUAL]C10753DTXSID90190984
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016717
Tcmid
1672
Pub Chem
442941
Tcmbank
TCMBANKIN036783
Etcm Ingredient
Argentine
Itcmdb Generated
ITX-INGREDIENT-E17C8D417870
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1
Mol Wt
406.4860000000002
Smiles
C1C2CN(CC1C3=CC=CC(=O)N3C2)C(=O)N4CC5CC(C4)C6=CC=CC(=O)N6C5
Mol Log P
1.6684
In Ch Ikey
AILDTIZEPVHXBF-XSLAGTTESA-N
Num Hdonors
0
Drug Likeness
0.668
Num Hacceptors
5
Isomeric Smiles
C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5
Canonical Smiles
C1C2CN(CC1C3=CC=CC(=O)N3C2)C(=O)N4CC5CC(C4)C6=CC=CC(=O)N6C5
Herb Alias Names
37551-61-4DTXSID90190984(1S,9R)-11-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 3,3'-carbonylbis(1,2,3,4,5,6-hexahydro-, (1R-(1alpha,3(1'R*,5'S*),5alpha))-(1S,9R)-11-((1S,9R)-6-oxo-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-diene-11-carbonyl)-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-dien-6-oneC10753ARGENTINE, UNSPECIFIEDB1430 [LANGUAL]B1924 [LANGUAL]
Molecular Weight
406.200
Molecular Weight
406.5 g/mol
Molecular Formula
C23H26N4O3
Molecular Formula
C23H26N4O3
Molecular Formula
C23H26N4O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.668