Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9969
- Core Entity Id
- 14247
- Source Entity Count
- 1
- Preferred Name
- Akuammidine n-oxide
- Name En
- Pubchem Id
- 102423744
- Smiles Canonical
- CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-]
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- ATIZKZWYIGEWST-KUJZOGMMSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-3-12-10-23(26)17-9-15(12)21(11-24,20(25)27-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21+,23?/m0/s1
- Isomeric Smiles
- C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.5798
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Akuammidine N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Akuammidine n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Akuammidine n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Akuammiline N(4)-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Akuammilinen(4)-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Akuammilinen(4)-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
akuammidine n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
马来西亚蕊木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LAI XI YA RUI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaysia Kopsia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
akuammidinen-oxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Akuammiline N(4)-oxideAkuammilinen(4)-oxide马来西亚蕊木MA LAI XI YA RUI MUMalaysia Kopsia*akuammidinen-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015026HBIN015029
Npass
NPC260113NPC67187
Tcmid
25819825827
Pub Chem
10242374411268654
Tcmbank
TCMBANKIN001340TCMBANKIN030317TCMBANKIN059408
Etcm Ingredient
Akuammidine N-oxide
Itcmdb Generated
ITX-INGREDIENT-1F2354B093DCITX-INGREDIENT-A4258A035377
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O4/c1-3-12-10-23(26)17-9-15(12)21(11-24,20(25)27-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21+,23?/m0/s1InChI=1S/C21H24N2O4/c1-3-12-10-23(26)17-9-15(12)21(11-24,20(25)27-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-,23?/m0/s1
Mol Wt
368.4330000000002
Smiles
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-]
Mol Log P
2.579800000000001
In Ch Ikey
ATIZKZWYIGEWST-KUJZOGMMSA-NATIZKZWYIGEWST-VLAYTLPWSA-N
Tcm Name
马来西亚蕊木
Tcm Name2
MA LAI XI YA RUI MU
Mol2 Path
/TCM_database/2007_3d_all/00827.mol2
Reference
1854
Num Hdonors
2
Tcm Name En
Malaysia Kopsia*
Drug Likeness
0.369
Num Hacceptors
4
Isomeric Smiles
C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-]C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-]
Canonical Smiles
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-]
Molecular Weight
368.170
Molecular Weight
368.4 g/mol
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.369