Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20284
- Core Entity Id
- 25727
- Source Entity Count
- 1
- Preferred Name
- Glaucin a
- Name En
- Pubchem Id
- 5317834
- Smiles Canonical
- CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)O)C
- Molecular Formula
- C26H30O10
- Molecular Weight
- 502.5160
- Inchikey
- WJANVVGCUPXSCW-OYKVYJKRSA-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+/m1/s1
- Isomeric Smiles
- C[C@@]12[C@H](C(=O)[C@@H]3C(OC4C3(C1CC(C5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)O)COC(=O)C4)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0790
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glaucin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glaucin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glaucin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glaucin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glaucin a
Role
preferred
Source
HERB_v2
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.
Herb
HBIN027872
Npass
NPC36646
Tcmid
256318511
Sym Map
SMIT15598
Pub Chem
5317834
Tcmbank
TCMBANKIN013483
Etcm Ingredient
Glaucin A
Itcmdb Generated
ITX-INGREDIENT-1196E12FB5AEITX-INGREDIENT-8AB3F83A573E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
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+/m1/s1
Mol Wt
502.5160000000003
Mol Log P
1.078999999999999
Version
v1,v2
In Ch Ikey
WJANVVGCUPXSCW-OYKVYJKRSA-N
Suppress
0
Tcm Name
吴茱萸
Tcm Name2
WU ZHU YU
Mol2 Path
/TCM_database/2007_3d_all/08512.mol2
Reference
482
Num Hdonors
2
Tcm Name En
Medicinal Evodia
Drug Likeness
0.423
Num Hacceptors
10
Isomeric Smiles
C[C@@]12[C@H](C(=O)[C@@H]3C(OC4C3(C1CC(C5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)O)COC(=O)C4)(C)C)O
Canonical Smiles
CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)O)C
Molecular Weight
502.180
Molecule Formula
C26H30O10
Molecular Formula
C26H30O10
Molecular Formula
C26H30O10
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.423