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
- 21167
- Core Entity Id
- 26714
- Source Entity Count
- 1
- Preferred Name
- Heliotridine viridiflorate n-oxide
- Name En
- Pubchem Id
- 38946
- Smiles Canonical
- CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
- Molecular Formula
- C15H25NO6
- Molecular Weight
- 315.3660
- Inchikey
- DNAWGBOKUFFVMB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3
- Isomeric Smiles
- CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
- Cas Id
- Ob Score
- Mol Logp
- -0.3147
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heliotridine viridiflorate n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliotridine viridiflorate n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heliotridine viridiflorate n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
20267-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
20267-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
ECHINATINE N-OXIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Echinatine oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Echinatine oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Echinatine, N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
INDI
Role
alias
Source
HERB_v2
Preferred
No
Name
INDI
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-132,319
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-132,319
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC136053
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC136053
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL167911
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL167911
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate20267-93-0ECHINATINE N-OXIDEEchinatine oxideEchinatine, N-oxideINDINSC-132,319NSC136053SCHEMBL167911
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028966
Tcmid
31071
Pub Chem
38946
Tcmbank
TCMBANKIN044581
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3
Mol Wt
315.366
Mol Log P
-0.3146999999999999
In Ch Ikey
DNAWGBOKUFFVMB-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2003_3d_all/3753.mol2
Reference
6
Num Hdonors
3
Drug Likeness
0.278
Num Hacceptors
6
Isomeric Smiles
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
Canonical Smiles
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
Herb Alias Names
Echinatine, N-oxide20267-93-0ECHINATINE N-OXIDEEchinatine oxide(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoateINDINSC136053NSC-132,319NSC 136053SCHEMBL167911
Molecular Formula
C15H26NO6
Molecular Formula
C15H25NO6
Num Rotatable Bonds
5