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
- 17843
- Core Entity Id
- 23006
- Source Entity Count
- 1
- Preferred Name
- Echinatinen-oxide
- Name En
- Pubchem Id
- 102004947
- 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-JOJRCHLWSA-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/t10-,12-,13-,15-,16?/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@H](CC2)O)[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
Echinatine N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Echinatine N-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Echinatinen-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Echinatinen-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20267-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
20267-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
ECHINATINE N-OXIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
ECHINATINE N-OXIDE
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Echinatine N-oxide20267-93-0
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024798
Tcmid
6686
Pub Chem
102004947
Tcmbank
TCMBANKIN023846TCMBANKIN029272
Etcm Ingredient
Echinatine N-oxide
Itcmdb Generated
ITX-INGREDIENT-799A924CB3C5ITX-INGREDIENT-97484AFB2FC4
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/t10-,12-,13-,15-,16?/m0/s1
Mol Wt
315.366
Smiles
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
Mol Log P
-0.3146999999999998
In Ch Ikey
DNAWGBOKUFFVMB-JOJRCHLWSA-N
Tcm Name
药用倒提壶
Tcm Name2
YAO YONG DAO TI HU
Mol2 Path
/TCM_database/2007_3d_all/06687.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Common Houndstongue
Drug Likeness
0.278
Num Hacceptors
6
Isomeric Smiles
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@H](CC2)O)[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-OXIDE20267-93-0
Molecular Weight
315.170
Molecular Weight
315.36 g/mol
Molecular Formula
C15H25NO6
Molecular Formula
C15H25NO6
Molecular Formula
C15H25NO6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.278