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: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29070
- Core Entity Id
- 35496
- Source Entity Count
- 1
- Preferred Name
- Papain
- Name En
- Pubchem Id
- 3705436
- Smiles Canonical
- C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
- Molecular Formula
- C19H29N7O6
- Molecular Weight
- 451.4840
- Inchikey
- FJPHHBGPPJXISY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)
- Isomeric Smiles
- C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
- Cas Id
- Ob Score
- Mol Logp
- -2.8826
- Num H Donors
- 8
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Papain
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Papain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Papain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Papain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Papain
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-{2-[2-(2-AMINOACETAMIDO)ACETAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO}-5-CARBAMIMIDAMIDOPENTANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-{2-[2-(2-AMINOACETAMIDO)ACETAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO}-5-CARBAMIMIDAMIDOPENTANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gly-Gly-Tyr-Arg, >=97% (HPLC)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gly-Gly-Tyr-Arg, >=97% (HPLC)
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycylglycyl-L-tyrosyl-L-arginine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycylglycyl-L-tyrosyl-L-arginine
Role
alias
Source
HERB_v2
Preferred
No
Name
Papain Inhibitor
Role
alias
Source
HERB_v2
Preferred
No
Name
Papain Inhibitor?
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21481072
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21481072
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid2-{2-[2-(2-AMINOACETAMIDO)ACETAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO}-5-CARBAMIMIDAMIDOPENTANOIC ACIDGly-Gly-Tyr-Arg, >=97% (HPLC)Glycylglycyl-L-tyrosyl-L-argininePapain InhibitorPapain Inhibitor?SCHEMBL21481072
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038788
Npass
NPC9444
Tcmid
33009
Sym Map
SMIT26009
Pub Chem
3705436
Tcmbank
TCMBANKIN018513
Itcmdb Generated
ITX-INGREDIENT-87DB1FC6E1D8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)
Mol Wt
451.4840000000002
Smiles
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
Mol Log P
-2.882599999999996
Version
v2
In Ch Ikey
FJPHHBGPPJXISY-UHFFFAOYSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.087
Num Hacceptors
7
Isomeric Smiles
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
Canonical Smiles
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
Herb Alias Names
Papain Inhibitor2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acidGlycylglycyl-L-tyrosyl-L-argininePapain Inhibitor?SCHEMBL21481072Gly-Gly-Tyr-Arg, >=97% (HPLC)2-{2-[2-(2-AMINOACETAMIDO)ACETAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO}-5-CARBAMIMIDAMIDOPENTANOIC ACID
Molecular Formula
C19H29N7O6
Molecular Formula
C19H29N7O6
Num Rotatable Bonds
13