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
- 20221
- Core Entity Id
- 25657
- Source Entity Count
- 1
- Preferred Name
- Giraldine g
- Name En
- Pubchem Id
- 101341140
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N
- Molecular Formula
- C40H57N3O11
- Molecular Weight
- 755.9060
- Inchikey
- PMEBDXHVOQIYRW-FVIOYSSWSA-N
- Inchi
- InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-33(45)21(4)15-28(41)44)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2,41,44)(H,42,45)/t21-,23+,24+,26-,27-,29+,30-,31+,32-,36-,37-,38+,39-,40+/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[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]6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)[C@@H](C)CC(=O)N
- Cas Id
- Ob Score
- Mol Logp
- 2.1385
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Giraldine G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Giraldine g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Giraldine g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
秦岭翠雀花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIN LING CUI QUE HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Girald Larkspur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
秦岭翠雀花QIN LING CUI QUE HUAGirald Larkspur
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027807
Npass
NPC199834
Tcmid
8453
Pub Chem
101341140
Tcmbank
TCMBANKIN047249
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-33(45)21(4)15-28(41)44)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2,41,44)(H,42,45)/t21-,23+,24+,26-,27-,29+,30-,31+,32-,36-,37-,38+,39-,40+/m0/s1
Mol Wt
755.9060000000001
Mol Log P
2.138500000000003
In Ch Ikey
PMEBDXHVOQIYRW-FVIOYSSWSA-N
Tcm Name
秦岭翠雀花
Tcm Name2
QIN LING CUI QUE HUA
Mol2 Path
/TCM_database/2007_3d_all/08454.mol2
Reference
4278
Num Hdonors
4
Tcm Name En
Girald Larkspur
Drug Likeness
0.215
Num Hacceptors
12
Isomeric Smiles
CCN1C[C@@]2(CC[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]6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)[C@@H](C)CC(=O)N
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N
Molecular Weight
755.9 g/mol
Molecular Formula
C40H57N3O11
Num Rotatable Bonds
13