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
- 235
- Core Entity Id
- 2341
- Source Entity Count
- 1
- Preferred Name
- 22-o-acetyl-n-demethyl-echitamine
- Name En
- Pubchem Id
- 162963078
- Smiles Canonical
- C/C=C1\CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
- Molecular Formula
- C23H28N2O5
- Molecular Weight
- 412.2000
- Inchikey
- RVBBDUUBDPKZFR-GZJQZOJCSA-N
- Inchi
- InChI=1S/C23H28N2O5/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-23(22,25)19(27)11-17(15)21(22,20(28)29-3)13-30-14(2)26/h4-8,17,19,24,27H,9-13H2,1-3H3/b15-4+/t17-,19+,21-,22-,23-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.3000
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 88.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22-O-Acetyl-N-demethyl-echitamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22-O-Acetyl-N-demethyl-echitamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-o-acetyl-n-demethyl-echitamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
22-o-acetyl-n-demethyl-echitamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
盆架树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PEN JIA SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prettyleaf Winchia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
盆架树PEN JIA SHUPrettyleaf Winchia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003744
Tcmid
26103
Tcmbank
TCMBANKIN040925
Etcm Ingredient
22-O-Acetyl-N-demethyl-echitamine
Itcmdb Generated
ITX-INGREDIENT-5056F86CFCA5
Attributes
Merged source attributes and domain-specific metadata.
Smiles
c1([H])c([H])c([C@]23[C@]([C@]([H])(O[H])C([H])([H])[C@]([H])([C@@]2(C([H])([H])OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])\C(=C([H])\C([H])([H])[H])\C4([H])[H])(N4C([H])([H])C3([H])[H])N5[H])c5c([H])c
1[H]
Tcm Name
盆架树
Tcm Name2
PEN JIA SHU
Mol2 Path
/TCM_database/2003_3d_all/114.mol2
Reference
270
Tcm Name En
Prettyleaf Winchia
Molecular Weight
412.200
Molecular Formula
C23H28N2O5
Molecular Formula
C23H28N2O5
Molecular Formula
C23H28N2O5
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.578