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
- 20258
- Core Entity Id
- 25697
- Source Entity Count
- 1
- Preferred Name
- Glabrephinine
- Name En
- Pubchem Id
- 101647999
- Smiles Canonical
- CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)O)O)C
- Molecular Formula
- C22H33NO6
- Molecular Weight
- 407.5070
- Inchikey
- DTGBDZOZFYXFTM-RQKXAZRZSA-N
- Inchi
- InChI=1S/C22H33NO6/c1-4-23-9-19(2)6-5-13(24)21-11-7-10-12(29-3)8-20(27,14(11)15(10)25)22(28,18(21)23)17(26)16(19)21/h5-6,10-18,24-28H,4,7-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18+,19+,20-,21+,22-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(C=C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.8877
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabrephinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabrephinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabrephinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
展毛翠雀花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAN MAO CUI QUE HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hair Larkspur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
展毛翠雀花ZHAN MAO CUI QUE HUAHair Larkspur
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027848
Tcmid
8490
Pub Chem
101647999
Tcmbank
TCMBANKIN005104
Itcmdb Generated
ITX-INGREDIENT-800F58F2F3AC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO6/c1-4-23-9-19(2)6-5-13(24)21-11-7-10-12(29-3)8-20(27,14(11)15(10)25)22(28,18(21)23)17(26)16(19)21/h5-6,10-18,24-28H,4,7-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18+,19+,20-,21+,22-/m1/s1
Mol Wt
407.5070000000001
Mol Log P
-0.8876999999999982
In Ch Ikey
DTGBDZOZFYXFTM-RQKXAZRZSA-N
Tcm Name
展毛翠雀花
Tcm Name2
ZHAN MAO CUI QUE HUA
Mol2 Path
/TCM_database/2007_3d_all/08491.mol2
Reference
157
Num Hdonors
5
Tcm Name En
Hair Larkspur
Drug Likeness
0.378
Num Hacceptors
7
Isomeric Smiles
CCN1C[C@@]2(C=C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)O)O)C
Canonical Smiles
CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)O)O)C
Molecular Formula
C22H33NO6
Num Rotatable Bonds
2