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
- 48863
- Core Entity Id
- 91874
- Source Entity Count
- 1
- Preferred Name
- Graucin A
- Name En
- Pubchem Id
- 162952936
- Smiles Canonical
- CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3C[C@H](O)[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312
- Molecular Formula
- C26H30O10
- Molecular Weight
- 502.1800
- Inchikey
- WJANVVGCUPXSCW-ZUXGRZSESA-N
- Inchi
- InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12-,13-,14+,17+,18-,19-,20+,23-,24-,25-,26-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.1000
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 145.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Graucin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Graucin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
吴茱萸WU ZHU YUMedicinal Evodia
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029772
Etcm Ingredient
Graucin A
Itcmdb Generated
ITX-INGREDIENT-2A6F5D12E85DITX-INGREDIENT-710959F114E3
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([H])([H])[C@]([H])(O[H])[C@]2(C([H])([H])[H])[C@]3([C@]([H])(O3)C(=O)O[C@@]2([H])c4c([H])c([H])oc4[H])[C@](C([H])([H])[H])([C@@]([H])(O[H])C(=O)[C@@]5([H])[C@@]67[C@]([H])(OC5(C([H])([H])[H])C([H])
([H])[H])C([H])([H])C(=O)OC6([H])[H])[C@]17[H]
Tcm Name
吴茱萸
Tcm Name2
WU ZHU YU
Mol2 Path
/TCM_database/2003_3d_all/3568.mol2
Reference
2
Tcm Name En
Medicinal Evodia
Molecular Weight
502.180
Molecular Formula
C26H30O10
Molecular Formula
C26H30O10
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.423