Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Meta-analysis: 1Target: 17Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20352
- Core Entity Id
- 25800
- Source Entity Count
- 1
- Preferred Name
- Gliadin
- Name En
- Pubchem Id
- 17787981
- Smiles Canonical
- C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O
- Molecular Formula
- C29H41N7O9
- Molecular Weight
- 631.6870
- Inchikey
- HZWWPUTXBJEENE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)
- Isomeric Smiles
- C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O
- Cas Id
- 9007-90-3
- Ob Score
- 2.2739
- Mol Logp
- -2.1708
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gliadin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gliadin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gliadin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gliadin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gliadin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gliadin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-({1-[2-({1-[2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL]PYRROLIDIN-2-YL}FORMAMIDO)-4-CARBAMOYLBUTANOYL]PYRROLIDIN-2-YL}FORMAMIDO)-4-CARBAMOYLBUTANOIC ACID
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-({1-[2-({1-[2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL]PYRROLIDIN-2-YL}FORMAMIDO)-4-CARBAMOYLBUTANOYL]PYRROLIDIN-2-YL}FORMAMIDO)-4-CARBAMOYLBUTANOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9007-90-3
Role
alias
Source
TCMBank
Preferred
No
Name
9007-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9007-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9007-90-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-20d5l5
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-20d5l5
Role
alias
Source
TCMBank
Preferred
No
Name
GLIADIN
Role
alias
Source
SymMap_v2
Preferred
No
Name
GLIADIN
Role
alias
Source
TCMBank
Preferred
No
Name
Gliadin from Wheat,
Role
alias
Source
HERB_v2
Preferred
No
Name
Gliadin from wheat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gliadins
Role
alias
Source
HERB_v2
Preferred
No
Name
Gliadins
Role
alias
Source
itcmdb_public
Preferred
No
Name
HZWWPUTXBJEENE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HZWWPUTXBJEENE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Glutamine,L-tyrosyl-L-prolyl-L-glutaminyl-L-prolyl- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Glutamine,L-tyrosyl-L-prolyl-L-glutaminyl-L-prolyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL25214575
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25214575
Role
alias
Source
HERB_v2
Preferred
No
Name
Tyrosylprolylglutaminylprolylglutamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tyrosylprolylglutaminylprolylglutamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-({1-[2-({1-[2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL]PYRROLIDIN-2-YL}FORMAMIDO)-4-CARBAMOYLBUTANOYL]PYRROLIDIN-2-YL}FORMAMIDO)-4-CARBAMOYLBUTANOIC ACID5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid9007-90-3ACMC-20d5l5Gliadin from Wheat,Gliadin from wheatGliadinsHZWWPUTXBJEENE-UHFFFAOYSA-NL-Glutamine,L-tyrosyl-L-prolyl-L-glutaminyl-L-prolyl- (9CI)SCHEMBL25214575Tyrosylprolylglutaminylprolylglutamine
Cross References
Trusted external identifiers retained for this final record.
Cas
9007-90-3
Herb
HBIN027961
Npass
NPC208450
Tcmid
24932
Tcmsp
MOL010848
Sym Map
SMIT00799
Pub Chem
17787981
Tcmbank
TCMBANKIN005197
Etcm Ingredient
gliadin
Itcmdb Generated
ITX-INGREDIENT-4260557EE212
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)
Mol Wt
631.6870000000001
Cas Id
9007-90-3
Smiles
C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O
Mol Log P
-2.170799999999989
Version
v1,v2
In Ch Ikey
HZWWPUTXBJEENE-UHFFFAOYSA-N
Ob Score
2.2738612.2738614562.274
Suppress
0
Num Hdonors
7
Drug Likeness
0.11
Num Hacceptors
9
Isomeric Smiles
C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O
Molecule Weight
631.77
Canonical Smiles
C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O
Herb Alias Names
Gliadins9007-90-3Gliadin from Wheat,Gliadin from wheat5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acidSCHEMBL25214575HZWWPUTXBJEENE-UHFFFAOYSA-NTyrosylprolylglutaminylprolylglutamine
Molecular Weight
631.300
Molecular Weight
631.7 g/mol
Molecular Formula
C29H41N7O9
Molecular Formula
C29H41N7O9
Molecular Formula
C29H41N7O9
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.187
Quantitative Estimate Of Drug Likeness（Qed）
0.110