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
- 27751
- Core Entity Id
- 34028
- Source Entity Count
- 1
- Preferred Name
- N-methylpurpuerine
- Name En
- Pubchem Id
- 101731567
- Smiles Canonical
- C[N+]1(CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)C
- Molecular Formula
- C23H30NO5+
- Molecular Weight
- 400.4950
- Inchikey
- UKCPFYZTMTVAHY-INIZCTEOSA-N
- Inchi
- InChI=1S/C23H30NO5/c1-24(2)9-8-14-19-16(24)10-13-11-17(25-3)18(26-4)12-15(13)20(19)22(28-6)23(29-7)21(14)27-5/h11-12,16H,8-10H2,1-7H3/q+1/t16-/m0/s1
- Isomeric Smiles
- C[N+]1(CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6263
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylpurpuerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-methylpurpuerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylpurpuerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
小花木瓣树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA MU BAN SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Xylopia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小花木瓣树XIAO HUA MU BAN SHUSmallflower Xylopia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037120
Npass
NPC10649
Tcmid
14700
Pub Chem
101731567
Tcmbank
TCMBANKIN049634
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30NO5/c1-24(2)9-8-14-19-16(24)10-13-11-17(25-3)18(26-4)12-15(13)20(19)22(28-6)23(29-7)21(14)27-5/h11-12,16H,8-10H2,1-7H3/q+1/t16-/m0/s1
Mol Wt
400.4950000000002
Mol Log P
3.626300000000001
In Ch Ikey
UKCPFYZTMTVAHY-INIZCTEOSA-N
Tcm Name
小花木瓣树
Tcm Name2
XIAO HUA MU BAN SHU
Mol2 Path
/TCM_database/2007_3d_all/14708.mol2
Reference
3794
Num Hdonors
0
Tcm Name En
Smallflower Xylopia*
Drug Likeness
0.718
Num Hacceptors
5
Isomeric Smiles
C[N+]1(CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)C
Canonical Smiles
C[N+]1(CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)C
Molecular Weight
400.5 g/mol
Molecular Formula
C23H30NO5+
Num Rotatable Bonds
5