Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30752
- Core Entity Id
- 37362
- Source Entity Count
- 1
- Preferred Name
- Protease
- Name En
- Pubchem Id
- 123985
- Smiles Canonical
- CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O
- Molecular Formula
- C15H27N5O5
- Molecular Weight
- 357.4110
- Inchikey
- LTLYEAJONXGNFG-DCAQKATOSA-N
- Inchi
- InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
- Isomeric Smiles
- CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4609
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protease
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Protease
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protease
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protease
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
protease
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
66701-25-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
66701-25-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30270
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:30270
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL374508
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL374508
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proteinase inhibitor E 64
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proteinase inhibitor E 64
Role
alias
Source
HERB_v2
Preferred
No
Name
R76F7856MV
Role
alias
Source
HERB_v2
Preferred
No
Name
R76F7856MV
Role
alias
Source
itcmdb_public
Preferred
No
Name
e-64
Role
alias
Source
HERB_v2
Preferred
No
Name
e-64
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid66701-25-5CHEBI:30270CHEMBL374508Proteinase inhibitor E 64R76F7856MVe-64
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040895
Npass
NPC483965
Tcmid
24226
Sym Map
SMIT18555
Pub Chem
123985
Tcmbank
TCMBANKIN024826
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
Mol Wt
357.4110000000001
Smiles
CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O
Mol Log P
-1.460899999999994
Version
v1,v2
In Ch Ikey
LTLYEAJONXGNFG-DCAQKATOSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.13
Num Hacceptors
5
Isomeric Smiles
CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
Canonical Smiles
CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O
Herb Alias Names
e-6466701-25-5Proteinase inhibitor E 64(2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acidCHEMBL374508E 64CHEBI:30270E64R76F7856MV(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Molecular Formula
C15H27N5O5
Num Rotatable Bonds
11