Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 6Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33071
- Core Entity Id
- 39952
- Source Entity Count
- 1
- Preferred Name
- Senecionine
- Name En
- Pubchem Id
- 5280906
- Smiles Canonical
- CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
- Molecular Formula
- C18H25NO5
- Molecular Weight
- 335.4000
- Inchikey
- HKODIGSRFALUTA-JTLQZVBZSA-N
- Inchi
- InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
- Isomeric Smiles
- C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1928
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Senecionine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senecionine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senecionine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Senecionine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
senecionine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-Hydroxysenecionan-11,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Hydroxysenecionan-11,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
130-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
130-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aureine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aureine
Role
alias
Source
HERB_v2
Preferred
No
Name
BO6N1U5YG6
Role
alias
Source
HERB_v2
Preferred
No
Name
BO6N1U5YG6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4340
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4340
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9107
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9107
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3535
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3535
Role
alias
Source
itcmdb_public
Preferred
No
Name
Senecionin
Role
alias
Source
HERB_v2
Preferred
No
Name
Senecionin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BO6N1U5YG6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-BO6N1U5YG6
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-Hydroxysenecionan-11,16-dione130-01-8AureineBO6N1U5YG6CCRIS 4340CHEBI:9107HSDB 3535SenecioninUNII-BO6N1U5YG6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043695
Npass
NPC193471
Tcmid
19691
Sym Map
SMIT26750
Tcm Id
1033159142066923668
Pub Chem
5280906
Tcmbank
TCMBANKIN033226
Etcm Ingredient
Senecionine
Itcmdb Generated
ITX-INGREDIENT-1284EBC39C18ITX-INGREDIENT-B3FDA74E8473
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
Mol Wt
335.4
Smiles
CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
Mol Log P
1.1928
Version
v2
In Ch Ikey
HKODIGSRFALUTA-JTLQZVBZSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.407
Num Hacceptors
6
Isomeric Smiles
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
Canonical Smiles
CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
Herb Alias Names
Aureine130-01-8Senecionin12-Hydroxysenecionan-11,16-dioneCCRIS 4340CHEBI:9107HSDB 3535UNII-BO6N1U5YG6BO6N1U5YG6
Molecular Weight
335.170
Molecular Weight
335.4 g/mol
Molecular Formula
C18H25NO5
Molecular Formula
C18H25NO5
Molecular Formula
C18H25NO5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.407