Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24595
- Core Entity Id
- 30528
- Source Entity Count
- 1
- Preferred Name
- Ligularine
- Name En
- Pubchem Id
- 20831031
- Smiles Canonical
- CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
- Molecular Formula
- C23H32NO9+
- Molecular Weight
- 466.5070
- Inchikey
- UJFFAMMZKASLBJ-IDUWFGFVSA-N
- Inchi
- InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7-
- Isomeric Smiles
- C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7698
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ligularine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ligularine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligularine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ligularine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
34429-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
34429-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040747090
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040747090
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligularine (conjugate acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligularine (conjugate acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
Senecionanium, 12,14-bis(acetyloxy)-8-hydroxy-4-methyl-11,16-dioxo-, (12E,13E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Senecionanium, 12,14-bis(acetyloxy)-8-hydroxy-4-methyl-11,16-dioxo-, (12E,13E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4Z)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4Z)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium34429-54-4AKOS040747090Ligularine (conjugate acid)Senecionanium, 12,14-bis(acetyloxy)-8-hydroxy-4-methyl-11,16-dioxo-, (12E,13E)-[(4Z)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033177
Tcmid
12806
Pub Chem
208310316442559
Tcmbank
TCMBANKIN019677
Etcm Ingredient
Ligularine
Itcmdb Generated
ITX-INGREDIENT-634BAC2B4589
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7-
Mol Wt
466.5070000000003
Smiles
CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
Mol Log P
0.7698000000000003
In Ch Ikey
UJFFAMMZKASLBJ-IDUWFGFVSA-N
Num Hdonors
1
Drug Likeness
0.206
Num Hacceptors
9
Isomeric Smiles
C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
Canonical Smiles
CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
Herb Alias Names
34429-54-4[(4Z)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate(12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-iumLigularine (conjugate acid)AKOS040747090Senecionanium, 12,14-bis(acetyloxy)-8-hydroxy-4-methyl-11,16-dioxo-, (12E,13E)-
Molecular Weight
381.180
Molecular Weight
466.5 g/mol
Molecular Formula
C19H27NO7
Molecular Formula
C23H32NO9+
Molecular Formula
C23H32NO9+
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.956
Quantitative Estimate Of Drug Likeness（Qed）
0.259