Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20364
- Core Entity Id
- 25815
- Source Entity Count
- 1
- Preferred Name
- Globulin
- Name En
- Pubchem Id
- 24839946
- Smiles Canonical
- CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)CC(=O)C)CO)O)NC(=O)O
- Molecular Formula
- C36H61N7O19
- Molecular Weight
- 895.9140
- Inchikey
- DTYZSEFHBLCMTE-HDIZBSAMSA-N
- Inchi
- InChI=1S/C36H61N7O19/c1-14(46)11-18-25(48)26(49)21(12-44)61-35(18)62-27-22(13-45)60-34(56)24(43-36(57)58)28(27)59-17(4)31(52)39-15(2)30(51)42-19(29(38)50)8-9-23(47)41-20(7-5-6-10-37)32(53)40-16(3)33(54)55/h15-22,24-28,34-35,43-45,48-49,56H,5-13,37H2,1-4H3,(H2,38,50)(H,39,52)(H,40,53)(H,41,47)(H,42,51)(H,54,55)(H,57,58)/t15-,16+,17?,18+,19+,20-,21+,22+,24+,25+,26+,27+,28+,34?,35-/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -6.0166
- Num H Donors
- 14
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Globulin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Globulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Globulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Globulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
globulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NCGC00181761-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00181761-01
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NCGC00181761-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027966
Tcmid
24488
Sym Map
SMIT18627
Pub Chem
24839946
Tcmbank
TCMBANKIN022169
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H61N7O19/c1-14(46)11-18-25(48)26(49)21(12-44)61-35(18)62-27-22(13-45)60-34(56)24(43-36(57)58)28(27)59-17(4)31(52)39-15(2)30(51)42-19(29(38)50)8-9-23(47)41-20(7-5-6-10-37)32(53)40-16(3)33(54)55/h15-22,24-28,34-35,43-45,48-49,56H,5-13,37H2,1-4H3,(H2,38,50)(H,39,52)(H,40,53)(H,41,47)(H,42,51)(H,54,55)(H,57,58)/t15-,16+,17?,18+,19+,20-,21+,22+,24+,25+,26+,27+,28+,34?,35-/m0/s1
Mol Wt
895.9140000000004
Smiles
CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)CC(=O)C)CO)O)NC(=O)O
Mol Log P
-6.01660000000001
Version
v1,v2
In Ch Ikey
DTYZSEFHBLCMTE-HDIZBSAMSA-N
Suppress
0
Num Hdonors
14
Drug Likeness
0.038
Num Hacceptors
18
Isomeric Smiles
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)C
Canonical Smiles
CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)CC(=O)C)CO)O)NC(=O)O
Herb Alias Names
NCGC00181761-01
Molecular Formula
C36H61N7O19
Num Rotatable Bonds
25