Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30753
- Core Entity Id
- 37363
- Source Entity Count
- 1
- Preferred Name
- Protein
- Name En
- Pubchem Id
- 360126
- Smiles Canonical
- CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN
- Molecular Formula
- C18H32N8O8
- Molecular Weight
- 488.5020
- Inchikey
- VCNXRYDMKADZCN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H32N8O8/c1-7(14(21)30)22-18(34)11(6-27)26-16(32)9(3)23-15(31)8(2)24-17(33)10(4-12(20)28)25-13(29)5-19/h7-11,27H,4-6,19H2,1-3H3,(H2,20,28)(H2,21,30)(H,22,34)(H,23,31)(H,24,33)(H,25,29)(H,26,32)
- Isomeric Smiles
- CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN
- Cas Id
- 23465
- Ob Score
- Mol Logp
- -6.2182
- Num H Donors
- 9
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
protein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2-aminoacetyl)amino]-N-[2-[[2-[[2-[(2-amino-1-methyl-2-oxo-ethyl)amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]butanediamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2-aminoacetyl)amino]-N-[2-[[2-[[2-[(2-amino-1-methyl-2-oxo-ethyl)amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]butanediamide
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-622046
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC622046
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide2-[(2-aminoacetyl)amino]-N-[2-[[2-[[2-[(2-amino-1-methyl-2-oxo-ethyl)amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]butanediamideNSC-622046NSC622046
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040896
Npass
NPC288404
Tcmid
24368
Sym Map
SMIT18371SMIT26265
Pub Chem
360126
Tcmbank
TCMBANKIN011064
Itcmdb Generated
ITX-INGREDIENT-376C8E762534
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H32N8O8/c1-7(14(21)30)22-18(34)11(6-27)26-16(32)9(3)23-15(31)8(2)24-17(33)10(4-12(20)28)25-13(29)5-19/h7-11,27H,4-6,19H2,1-3H3,(H2,20,28)(H2,21,30)(H,22,34)(H,23,31)(H,24,33)(H,25,29)(H,26,32)
Mol Wt
488.5020000000004
Cas Id
23465
Smiles
CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN
Mol Log P
-6.218200000000006
Version
v2
In Ch Ikey
VCNXRYDMKADZCN-UHFFFAOYSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.112
Num Hacceptors
9
Isomeric Smiles
CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN
Canonical Smiles
CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN
Herb Alias Names
NSC622046NSC-6220462-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide2-[(2-aminoacetyl)amino]-N-[2-[[2-[[2-[(2-amino-1-methyl-2-oxo-ethyl)amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]butanediamide
Molecular Weight
2781.3
Molecular Formula
C127H202N34O32S2
Molecular Formula
C18H32N8O8
Num Rotatable Bonds
14